National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for NH2NO (Nitrosamide)

using model chemistry: CISD/6-31G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-185.287248
Energy at 298.15K 
HF Energy-184.824648
Nuclear repulsion energy72.475329
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 3823 3539 64.56
2 A 3632 3363 32.60
3 A 1736 1608 125.51
4 A 1681 1556 122.43
5 A 1321 1223 116.87
6 A 1183 1095 70.25
7 A 719 665 13.82
8 A 654 606 4.48
9 A 349 324 358.17

Unscaled Zero Point Vibrational Energy (zpe) 7549.3 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6989.2 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
2.70927 0.43479 0.37600

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.112 0.221 0.006
N2 -0.146 -0.507 0.005
N3 1.015 0.147 -0.054
H4 0.992 1.144 0.116
H5 1.825 -0.397 0.180

Atom - Atom Distances (Å)

  O1 N2 N3 H4 H5
O11.20992.12902.30013.0071
N21.20991.33322.00781.9821
N32.12901.33321.01151.0043
H42.30012.00781.01151.7532
H53.00711.98211.00431.7532

picture of Nitrosamide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 N3 113.589 N2 N3 H4 117.148
N2 N3 H5 115.258 H4 N3 H5 120.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability