Semi empirical calculations of chemical molecules(MOPAC): 1333-74-0 H2 HYDROGEN

Oct 4, 2009

CAS RN:1333-74-0

MOLECULAR POINT GROUP

D*H

EIGENVALUES

  -15.6 3.5 (MINDO/3)

EIGENVECTORS

            1 SIG   1 SIU
  S   H  1  0.7071  0.7071
  S   H  2  0.7071 -0.7071 (MINDO/3 VECTORS)

H(1s)1

EIGENVALUES

 -6.1 (MINDO/3)

EIGENVECTORS

 S H 1 1.0000

MINDO/3 VECTORS


H 0.0000000 0 0.000000 0 0.000000 0 0 0 0
H 0.7468614 1 0.000000 0 0.000000 0 1 0 0

References

http://openmopac.net/PM7_and_PM6-D3H4_accuracy/data_molecules/hydrogen_jmol.html