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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: 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-337.832815
Energy at 298.15K-337.825245
Nuclear repulsion energy265.295620
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 3311 3014 8.09
2 A 3307 3010 7.45
3 A 3269 2975 46.77
4 A 3257 2964 0.11
5 A 3175 2889 49.75
6 A 3169 2884 25.54
7 A 1789 1628 603.33
8 A 1644 1496 120.48
9 A 1635 1488 27.24
10 A 1622 1477 2.60
11 A 1610 1465 18.56
12 A 1602 1458 7.36
13 A 1569 1428 3.45
14 A 1527 1390 337.87
15 A 1430 1302 0.17
16 A 1409 1283 14.04
17 A 1263 1149 39.25
18 A 1229 1118 2.79
19 A 1147 1044 20.67
20 A 1141 1039 84.06
21 A 950 864 10.45
22 A 926 843 25.72
23 A 693 630 4.33
24 A 674 613 19.95
25 A 458 416 4.43
26 A 388 353 2.21
27 A 239 218 7.15
28 A 164 149 0.35
29 A 151 138 4.46
30 A 131 119 0.10

Unscaled Zero Point Vibrational Energy (zpe) 22439.2 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 20421.9 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
0.18110 0.13729 0.08103

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.333 1.055 0.033
O2 1.333 -1.056 0.033
H3 -1.157 1.533 1.096
H4 -2.254 1.122 -0.223
H5 -0.797 2.044 -0.548
C6 -1.220 1.256 0.049
H7 -1.159 -1.532 1.096
H8 -0.798 -2.044 -0.547
H9 -2.255 -1.121 -0.224
C10 -1.221 -1.255 0.049
N11 0.789 -0.000 -0.031
N12 -0.542 0.000 -0.222

Atom - Atom Distances (Å)

  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.11152.74963.59742.41942.56093.74663.80604.20453.44411.18952.1668
O22.11153.74604.20443.80603.44392.75052.41953.59772.56131.18952.1668
H32.74963.74601.76441.75861.08453.06513.95263.16062.97872.72182.1132
H43.59744.20441.76441.75491.07833.15953.49962.24242.60613.24912.0472
H52.41943.80601.75861.75491.07553.95254.08803.49953.37942.63852.0855
C62.56093.44391.08451.07831.07552.97843.37952.60652.51082.37031.4525
H73.74662.75053.06513.15953.95252.97841.75861.76431.08452.72242.1132
H83.80602.41953.95263.49964.08803.37951.75861.75491.07552.63852.0855
H94.20453.59773.16062.24243.49952.60651.76431.75491.07833.24942.0473
C103.44412.56132.97872.60613.37942.51081.08451.07551.07832.37061.4526
N111.18951.18952.72183.24912.63852.37032.72242.63853.24942.37061.3443
N122.16682.16682.11322.04722.08551.45252.11322.08552.04731.45261.3443

picture of Dimethylnitroamine
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 125.136 O1 N11 N12 117.422
O2 N11 N12 117.424 H3 C6 H4 109.329
H3 C6 H5 109.007 H3 C6 N12 111.990
H4 C6 H5 109.136 H4 C6 N12 107.048
H5 C6 N12 110.277 C6 N12 C10 119.600
C6 N12 N11 115.827 H7 C10 H8 109.007
H7 C10 H9 109.327 H7 C10 N12 111.989
H8 C10 H9 109.134 H8 C10 N12 110.277
H9 C10 N12 107.054 C10 N12 N11 115.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 O -0.375 -0.502   -0.484
2 O -0.375 -0.501   -0.484
3 H 0.100 0.095   0.168
4 H 0.097 0.096   0.165
5 H 0.137 0.093   0.162
6 C -0.163 -0.128   -0.402
7 H 0.100 0.096   0.168
8 H 0.137 0.093   0.162
9 H 0.097 0.097   0.165
10 C -0.163 -0.130   -0.403
11 N 0.551 0.907   0.849
12 N -0.141 -0.217   -0.066

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

  x y z Total
  -4.752 0.001 0.154 4.755
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -37.723 0.001 -0.493
y 0.001 -35.955 0.001
z -0.493 0.001 -34.845
Traceless
 xyz
x -2.323 0.001 -0.493
y 0.001 0.330 0.001
z -0.493 0.001 1.994
Polar
3z2-r23.988
x2-y2-1.769
xy0.001
xz-0.493
yz0.001

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

  x y z
x 7.304 0.000 0.045
y 0.000 7.715 -0.000
z 0.045 -0.000 4.869

<r2> (averge value of r2) Å2

<r2> 145.242
(<r2>)1/2 12.052