National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for H2NO (nitroxide)

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 2B1
1 2 yes CS 2A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-130.701077
Energy at 298.15K 
HF Energy-130.387683
Nuclear repulsion energy35.135299
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/6-31G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 3574 3308 10.37
2 A1 1731 1603 25.84
3 A1 1482 1372 0.76
4 B1 415i 384i 248.63
5 B2 3715 3440 7.65
6 B2 1310 1213 1.53

Unscaled Zero Point Vibrational Energy (zpe) 5698.6 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5275.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/6-31G*
ABC
10.88104 1.13991 1.03182

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.541
O2 0.000 0.000 0.734
H3 0.000 0.877 -1.045
H4 0.000 -0.877 -1.045

Atom - Atom Distances (Å)

  N1 O2 H3 H4
N11.27521.01131.0113
O21.27521.98361.9836
H31.01131.98361.7534
H41.01131.98361.7534

picture of nitroxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 H3 119.901 O2 N1 H4 119.901
H3 N1 H4 120.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-130.701571
Energy at 298.15K 
HF Energy-130.388911
Nuclear repulsion energy35.066602
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/6-31G*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3538 3275 5.30
2 A' 1734 1605 25.25
3 A' 1452 1345 0.85
4 A' 546 506 250.73
5 A" 3673 3400 3.14
6 A" 1338 1239 0.92

Unscaled Zero Point Vibrational Energy (zpe) 6140.7 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5685.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/6-31G*
ABC
10.53101 1.13523 1.03575

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.028 0.547 0.000
O2 -0.028 -0.733 0.000
H3 0.208 1.018 0.867
H4 0.208 1.018 -0.867

Atom - Atom Distances (Å)

  N1 O2 H3 H4
N11.28001.01401.0140
O21.28001.96761.9676
H31.01401.96761.7331
H41.01401.96761.7331

picture of nitroxide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 H3 117.661 O2 N1 H4 117.661
H3 N1 H4 117.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability