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

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-168.895937
Energy at 298.15K 
HF Energy-168.895937
Nuclear repulsion energy71.812566
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3270 2976 16.21
2 A' 3170 2885 6.76
3 A' 1946 1771 96.16
4 A' 1582 1440 21.76
5 A' 1531 1393 6.53
6 A' 1278 1163 16.00
7 A' 986 897 3.52
8 A' 634 577 5.38
9 A" 3245 2953 11.96
10 A" 1583 1441 10.43
11 A" 1090 992 4.26
12 A" 176 160 0.57

Unscaled Zero Point Vibrational Energy (zpe) 10245.4 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 9324.3 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 HF/cc-pVTZ
ABC
2.15823 0.39493 0.35559

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.923 -0.579 0.000
N2 0.000 0.555 0.000
O3 1.129 0.259 0.000
H4 -0.389 -1.519 0.000
H5 -1.552 -0.481 0.875
H6 -1.552 -0.481 -0.875

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.46232.21581.08091.08281.0828
N21.46231.16712.11102.06152.0615
O32.21581.16712.33792.91562.9156
H41.08092.11102.33791.78811.7881
H51.08282.06152.91561.78811.7506
H61.08282.06152.91561.78811.7506

picture of nitrosomethane
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 114.379 N2 C1 H4 111.325
N2 C1 H5 107.247 N2 C1 H6 107.247
H4 C1 H5 111.461 H4 C1 H6 111.461
H5 C1 H6 107.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 C -0.142      
2 N 0.078      
3 O -0.217      
4 H 0.089      
5 H 0.096      
6 H 0.096      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  -2.104 -1.417 0.000 2.536
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -18.433 0.400 0.000
y 0.400 -18.924 0.000
z 0.000 0.000 -16.595
Traceless
 xyz
x -0.674 0.400 0.000
y 0.400 -1.410 0.000
z 0.000 0.000 2.084
Polar
3z2-r24.168
x2-y20.490
xy0.400
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 4.307 0.230 0.000
y 0.230 3.036 0.000
z 0.000 0.000 2.660

<r2> (averge value of r2) Å2

<r2> 40.512
(<r2>)1/2 6.365