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 CH3NO3 (Methyl nitrate)

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-318.603253
Energy at 298.15K-318.597450
Nuclear repulsion energy193.536077
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' 3315 3017 9.40
2 A' 3217 2928 19.31
3 A' 1870 1702 800.04
4 A' 1629 1483 22.74
5 A' 1617 1472 91.43
6 A' 1536 1398 227.31
7 A' 1326 1207 8.32
8 A' 1204 1095 215.22
9 A' 1055 960 46.99
10 A' 796 724 1.08
11 A' 672 612 18.39
12 A' 383 348 5.62
13 A" 3307 3010 17.06
14 A" 1606 1462 9.08
15 A" 1285 1169 2.54
16 A" 931 847 29.06
17 A" 241 219 0.46
18 A" 143 130 2.00

Unscaled Zero Point Vibrational Energy (zpe) 13065.6 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 11891.0 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
0.42375 0.16358 0.12069

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)
N1 0.000 0.596 0.000
O2 -1.177 0.537 0.000
O3 0.676 1.550 0.000
O4 0.679 -0.545 0.000
C5 -0.104 -1.735 0.000
H6 0.633 -2.520 0.000
H7 -0.717 -1.786 0.885
H8 -0.717 -1.786 -0.885

Atom - Atom Distances (Å)

  N1 O2 O3 O4 C5 H6 H7 H8
N11.17901.16941.32822.33333.17952.64032.6403
O21.17902.11272.14902.51243.55252.52792.5279
O31.16942.11272.09533.37644.07003.72213.7221
O41.32822.14902.09531.42441.97502.06682.0668
C52.33332.51243.37641.42441.07681.07741.0774
H63.17953.55254.07001.97501.07681.77301.7730
H72.64032.52793.72212.06681.07741.77301.7694
H82.64032.52793.72212.06681.07741.77301.7694

picture of Methyl nitrate
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O4 C5 115.873 O2 N1 O3 128.220
O2 N1 O4 117.873 O3 N1 O4 113.907
O4 C5 H6 103.425 O4 C5 H7 110.641
O4 C5 H8 110.641 H6 C5 H7 110.781
H6 C5 H8 110.781 H7 C5 H8 110.392
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 N 0.606 1.046 1.115 1.042
2 O -0.347 -0.491 -0.548 -0.488
3 O -0.304 -0.488 -0.511 -0.487
4 O -0.228 -0.360 -0.802 -0.344
5 C -0.062 0.058 0.668 -0.038
6 H 0.120 0.093 0.024 0.121
7 H 0.107 0.070 0.022 0.097
8 H 0.107 0.070 0.022 0.097

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

  x y z Total
  -0.195 -3.738 0.000 3.743
CHELPG        
AIM 0.553 0.961 0.000 1.108

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -31.791 0.022 0.000
y 0.022 -26.549 0.000
z 0.000 0.000 -26.568
Traceless
 xyz
x -5.233 0.022 0.000
y 0.022 2.630 0.000
z 0.000 0.000 2.602
Polar
3z2-r25.204
x2-y2-5.242
xy0.022
xz0.000
yz0.000

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

  x y z
x 4.788 0.507 0.000
y 0.507 5.581 0.000
z 0.000 0.000 3.098

<r2> (averge value of r2) Å2

<r2> 96.360
(<r2>)1/2 9.816