National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for CH3ONO (Methyl nitrite)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-243.764978
Energy at 298.15K-243.759722
Nuclear repulsion energy126.317327
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' 3303 3006 15.59
2 A' 3199 2912 21.44
3 A' 1931 1757 193.11
4 A' 1621 1475 10.46
5 A' 1592 1448 0.24
6 A' 1329 1209 2.88
7 A' 1203 1095 355.02
8 A' 998 908 81.75
9 A' 878 799 20.36
10 A' 393 358 4.96
11 A" 3274 2980 29.17
12 A" 1609 1464 8.26
13 A" 1278 1163 2.94
14 A" 361 329 3.87
15 A" 242 221 0.15

Unscaled Zero Point Vibrational Energy (zpe) 11605.2 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 10561.9 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
0.72727 0.25726 0.19700

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 1.314 0.307 0.000
O2 0.000 0.839 0.000
H3 1.958 1.171 0.000
H4 1.488 -0.291 0.882
H5 1.488 -0.291 -0.882
N6 -1.010 -0.015 0.000
O7 -0.718 -1.130 0.000

Atom - Atom Distances (Å)

  C1 O2 H3 H4 H5 N6 O7
C11.41801.07691.07971.07972.34692.4894
O21.41801.98562.06602.06601.32272.0958
H31.07691.98561.77101.77103.19603.5290
H41.07972.06601.77101.76372.66342.5193
H51.07972.06601.77101.76372.66342.5193
N62.34691.32273.19602.66342.66341.1527
O72.48942.09583.52902.51932.51931.1527

picture of Methyl nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 N6 117.767 O2 C1 H3 104.647
O2 C1 H4 110.889 O2 C1 H5 110.889
O2 N6 O7 115.532 H3 C1 H4 110.411
H3 C1 H5 110.411 H4 C1 H5 109.519
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 C -0.081 0.125   0.297
2 O -0.237 -0.186   -0.220
3 H 0.114 -0.117   -0.024
4 H 0.094 -0.073   0.018
5 H 0.094 0.078   0.018
6 N 0.256 0.078   0.081
7 O -0.240 0.094   -0.170

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

  x y z Total
  2.238 0.334 0.000 2.263
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -21.602 0.207 0.000
y 0.207 -25.666 0.000
z 0.000 0.000 -21.781
Traceless
 xyz
x 2.122 0.207 0.000
y 0.207 -3.975 0.000
z 0.000 0.000 1.853
Polar
3z2-r23.707
x2-y24.064
xy0.207
xz0.000
yz0.000

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

  x y z
x 4.928 1.102 0.000
y 1.102 3.932 0.000
z 0.000 0.000 2.952

<r2> (averge value of r2) Å2

<r2> 63.781
(<r2>)1/2 7.986