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 CH3NO (nitrosomethane)

using model chemistry: B3PW91/TZVP

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-169.790464
Energy at 298.15K 
HF Energy-169.790464
Nuclear repulsion energy70.639329
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 B3PW91/TZVP
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 3145 3033 11.84
2 A' 3029 2921 1.86
3 A' 1686 1626 90.11
4 A' 1447 1396 26.00
5 A' 1368 1319 31.92
6 A' 1154 1113 19.72
7 A' 848 818 29.29
8 A' 575 555 1.44
9 A" 3118 3007 2.46
10 A" 1446 1394 15.00
11 A" 965 931 2.25
12 A" 166 160 1.97

Unscaled Zero Point Vibrational Energy (zpe) 9473.8 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 9135.6 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 B3PW91/TZVP
ABC
2.07711 0.38447 0.34512

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.941 -0.574 0.000
N2 0.000 0.565 0.000
O3 1.153 0.242 0.000
H4 -0.422 -1.535 0.000
H5 -1.580 -0.455 0.879
H6 -1.580 -0.455 -0.879

Atom - Atom Distances (Å)

  C1 N2 O3 H4 H5 H6
C11.47712.24751.09181.09361.0936
N21.47711.19762.14162.07582.0758
O32.24751.19762.37482.95462.9546
H41.09182.14162.37481.81101.8110
H51.09362.07582.95461.81101.7586
H61.09362.07582.95461.81101.7586

picture of nitrosomethane
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 113.931 N2 C1 H4 112.084
N2 C1 H5 106.754 N2 C1 H6 106.754
H4 C1 H5 111.929 H4 C1 H6 111.929
H5 C1 H6 107.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 C -0.337      
2 N 0.053      
3 O -0.153      
4 H 0.135      
5 H 0.151      
6 H 0.151      

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

  x y z Total
  -2.072 -1.456 0.000 2.533
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -18.395 0.424 0.000
y 0.424 -19.218 0.000
z 0.000 0.000 -16.552
Traceless
 xyz
x -0.510 0.424 0.000
y 0.424 -1.744 0.000
z 0.000 0.000 2.254
Polar
3z2-r24.508
x2-y20.823
xy0.424
xz0.000
yz0.000

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

  x y z
x 4.683 0.333 0.000
y 0.333 3.311 0.000
z 0.000 0.000 2.768

<r2> (averge value of r2) Å2

<r2> 41.393
(<r2>)1/2 6.434