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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 C2H6N2O2 (Dimethylnitroamine)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-338.081188
Energy at 298.15K-338.073149
Nuclear repulsion energy262.595974
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 3095 3059 0.32
2 A 3093 3058 0.21
3 A 3033 2998 0.00
4 A 3033 2998 20.59
5 A 2937 2903 43.61
6 A 2933 2900 17.64
7 A 1631 1612 287.94
8 A 1452 1436 98.43
9 A 1428 1412 23.15
10 A 1424 1408 2.66
11 A 1399 1383 3.59
12 A 1390 1374 135.42
13 A 1341 1325 22.53
14 A 1340 1324 10.98
15 A 1315 1300 154.08
16 A 1261 1247 0.75
17 A 1107 1095 35.25
18 A 1071 1059 1.41
19 A 1019 1007 5.10
20 A 989 978 64.19
21 A 871 861 11.10
22 A 779 770 10.78
23 A 626 619 0.46
24 A 620 613 7.62
25 A 400 395 5.50
26 A 365 361 2.37
27 A 159 158 5.73
28 A 145 143 0.07
29 A 51 51 1.26
30 A 42 42 0.06

Unscaled Zero Point Vibrational Energy (zpe) 20174.8 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 19942.8 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
0.17907 0.13431 0.07936

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.350 1.089 0.023
O2 1.350 -1.089 0.023
H3 -1.400 1.466 1.103
H4 -2.206 1.188 -0.473
H5 -0.631 2.047 -0.399
C6 -1.233 1.241 0.034
H7 -1.400 -1.466 1.103
H8 -0.631 -2.047 -0.399
H9 -2.206 -1.188 -0.473
C10 -1.233 -1.241 0.034
N11 0.799 -0.000 -0.021
N12 -0.559 0.000 -0.158

Atom - Atom Distances (Å)

  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.17812.97793.59132.24062.58753.90583.73324.25103.47861.22092.2050
O22.17813.90584.25103.73323.47862.97802.24063.59132.58751.22092.2050
H32.97793.90581.79241.78461.10542.93253.89743.19042.91542.87232.1088
H43.59134.25101.79241.79511.09803.19043.59822.37552.66483.26312.0547
H52.24063.73321.78461.79511.09523.89744.09373.59823.37042.52602.0623
C62.58753.47861.10541.09801.09522.91543.37042.66482.48182.38241.4252
H73.90582.97802.93253.19043.89742.91541.78461.79241.10542.87232.1088
H83.73322.24063.89743.59824.09373.37041.78461.79511.09522.52602.0623
H94.25103.59133.19042.37553.59822.66481.79241.79511.09803.26312.0547
C103.47862.58752.91542.66483.37042.48181.10541.09521.09802.38241.4252
N111.22091.22092.87233.26312.52602.38242.87232.52603.26312.38241.3655
N122.20502.20502.10882.05472.06231.42522.10882.06232.05471.42521.3655

picture of Dimethylnitroamine
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.257 O1 N11 N12 116.865
O2 N11 N12 116.865 H3 C6 H4 108.872
H3 C6 H5 108.375 H3 C6 N12 112.265
H4 C6 H5 109.858 H4 C6 N12 108.342
H5 C6 N12 109.114 C6 N12 C10 121.070
C6 N12 N11 117.208 H7 C10 H8 108.375
H7 C10 H9 108.872 H7 C10 N12 112.265
H8 C10 H9 109.858 H8 C10 N12 109.114
H9 C10 N12 108.342 C10 N12 N11 117.209
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 O -0.271      
2 O -0.271      
3 H 0.118      
4 H 0.109      
5 H 0.142      
6 C -0.230      
7 H 0.118      
8 H 0.142      
9 H 0.109      
10 C -0.230      
11 N 0.325      
12 N -0.060      

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

  x y z Total
  -4.466 0.000 0.025 4.466
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -37.746 0.000 -0.170
y 0.000 -35.986 0.000
z -0.170 0.000 -35.032
Traceless
 xyz
x -2.238 0.000 -0.170
y 0.000 0.403 0.000
z -0.170 0.000 1.834
Polar
3z2-r23.669
x2-y2-1.761
xy0.000
xz-0.170
yz0.000

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

  x y z
x 9.046 0.000 -0.060
y 0.000 8.569 0.000
z -0.060 0.000 5.386

<r2> (averge value of r2) Å2

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