National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-168.982275
Energy at 298.15K 
HF Energy-168.982275
Nuclear repulsion energy70.964874
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3061 3026 10.32
2 A' 2937 2903 1.85
3 A' 1647 1628 80.33
4 A' 1364 1349 28.31
5 A' 1277 1262 53.13
6 A' 1114 1102 20.23
7 A' 863 853 34.01
8 A' 570 563 2.06
9 A" 3032 2997 0.38
10 A" 1358 1342 15.00
11 A" 910 900 0.79
12 A" 186 183 2.96

Unscaled Zero Point Vibrational Energy (zpe) 9158.8 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 9053.4 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 LSDA/cc-pVTZ
ABC
2.08146 0.39160 0.35099

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.936 -0.550 0.000
N2 0.000 0.558 0.000
O3 1.152 0.218 0.000
H4 -0.422 -1.523 0.000
H5 -1.587 -0.416 0.879
H6 -1.587 -0.416 -0.879

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.45012.22511.10051.10221.1022
N21.45011.20092.12272.05942.0594
O32.22511.20092.34722.94612.9461
H41.10052.12272.34721.83171.8317
H51.10222.05942.94611.83171.7588
H61.10222.05942.94611.83171.7588

picture of nitrosomethane
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 113.812 N2 C1 H4 111.929
N2 C1 H5 106.792 N2 C1 H6 106.792
H4 C1 H5 112.517 H4 C1 H6 112.517
H5 C1 H6 105.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 C -0.202      
2 N 0.031      
3 O -0.147      
4 H 0.082      
5 H 0.118      
6 H 0.118      

Electric dipole moments

ADODB.Connection error '800a0e78'

Operation is not allowed when the object is closed.

/energy3.asp, line 962