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: 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-318.750179
Energy at 298.15K-318.744275
Nuclear repulsion energy189.585372
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' 3085 3050 1.03
2 A' 2969 2935 9.87
3 A' 1774 1754 375.22
4 A' 1426 1409 1.97
5 A' 1394 1378 108.36
6 A' 1325 1310 122.38
7 A' 1143 1129 2.59
8 A' 1051 1039 56.00
9 A' 848 838 173.36
10 A' 667 659 27.62
11 A' 572 566 9.82
12 A' 347 343 3.60
13 A" 3049 3014 7.76
14 A" 1389 1373 14.19
15 A" 1124 1111 0.03
16 A" 776 767 13.17
17 A" 193 191 1.51
18 A" 158 156 1.03

Unscaled Zero Point Vibrational Energy (zpe) 11643.9 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 11510.0 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 LSDA/cc-pVTZ
ABC
0.39824 0.16049 0.11696

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)
N1 0.000 0.619 0.000
O2 -1.198 0.533 0.000
O3 0.715 1.573 0.000
O4 0.718 -0.603 0.000
C5 -0.142 -1.718 0.000
H6 0.536 -2.580 0.000
H7 -0.780 -1.735 0.895
H8 -0.780 -1.735 -0.895

Atom - Atom Distances (Å)

  N1 O2 O3 O4 C5 H6 H7 H8
N11.20131.19191.41732.34113.24362.63642.6364
O21.20132.17722.22752.48633.56342.47382.4738
O31.19192.17722.17603.40044.15693.73863.7386
O41.41732.22752.17601.40791.98542.08002.0800
C52.34112.48633.40041.40791.09671.09971.0997
H63.24363.56344.15691.98541.09671.80211.8021
H72.63642.47383.73862.08001.09971.80211.7909
H82.63642.47383.73862.08001.09971.80211.7909

picture of Methyl nitrate
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O4 C5 111.923 O2 N1 O3 130.939
O2 N1 O4 116.329 O3 N1 O4 112.732
O4 C5 H6 104.191 O4 C5 H7 111.508
O4 C5 H8 111.508 H6 C5 H7 110.265
H6 C5 H8 110.265 H7 C5 H8 109.039
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 N 0.367      
2 O -0.214      
3 O -0.187      
4 O -0.159      
5 C -0.157      
6 H 0.122      
7 H 0.114      
8 H 0.114      

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

  x y z Total
  -0.422 -2.857 0.000 2.888
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -31.473 0.043 0.000
y 0.043 -26.596 0.000
z 0.000 0.000 -27.019
Traceless
 xyz
x -4.665 0.043 0.000
y 0.043 2.650 0.000
z 0.000 0.000 2.015
Polar
3z2-r24.030
x2-y2-4.877
xy0.043
xz0.000
yz0.000

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

  x y z
x 5.220 0.389 0.000
y 0.389 6.920 0.000
z 0.000 0.000 3.441

<r2> (averge value of r2) Å2

<r2> 0.000
(<r2>)1/2 0.000