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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-65.084706
Energy at 298.15K-65.094201
Nuclear repulsion energy147.132853
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/CEP-121G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3359 3035 11.71      
2 A 3356 3032 10.10      
3 A 3306 2987 67.45      
4 A 3295 2977 0.14      
5 A 3206 2896 63.80      
6 A 3199 2890 27.57      
7 A 1773 1602 617.76      
8 A 1651 1491 73.92      
9 A 1638 1480 31.27      
10 A 1629 1472 3.98      
11 A 1621 1464 26.29      
12 A 1617 1461 9.08      
13 A 1573 1421 3.02      
14 A 1521 1374 362.57      
15 A 1416 1279 0.04      
16 A 1404 1269 5.78      
17 A 1264 1141 49.72      
18 A 1227 1108 3.91      
19 A 1143 1033 18.90      
20 A 1131 1022 82.52      
21 A 933 843 11.67      
22 A 886 801 25.29      
23 A 681 615 5.40      
24 A 656 593 20.94      
25 A 454 410 4.29      
26 A 386 349 2.16      
27 A 253 229 10.37      
28 A 171 154 3.91      
29 A 168 151 0.52      
30 A 123 111 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 22520.2 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 20344.7 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/CEP-121G*
ABC
0.17817 0.13475 0.07978

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.372 1.070 0.036
O2 1.372 -1.071 0.037
H3 -1.164 1.489 1.111
H4 -2.235 1.139 -0.256
H5 -0.761 2.069 -0.509
C6 -1.204 1.259 0.048
H7 -1.165 -1.488 1.111
H8 -0.761 -2.069 -0.508
H9 -2.235 -1.138 -0.257
C10 -1.204 -1.259 0.048
N11 0.819 -0.000 -0.039
N12 -0.521 0.000 -0.264

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.14102.78543.61932.41732.58283.75973.83424.23973.47311.20702.1954
O22.14103.75934.23963.83443.47302.78632.41703.61942.58301.20702.1954
H32.78543.75931.77151.76671.08772.97663.92923.14962.94612.73322.1258
H43.61934.23961.77151.76121.08173.14833.53892.27702.62723.26692.0575
H52.41733.83441.76671.76121.07803.92904.13773.53883.40302.64552.0970
C62.58283.47301.08771.08171.07802.94573.40312.62762.51802.38471.4659
H73.75972.78632.97663.14833.92902.94571.76671.77151.08772.73382.1258
H83.83422.41703.92923.53894.13773.40311.76671.76121.07802.64532.0970
H94.23973.61943.14962.27703.53882.62761.77151.76121.08173.26702.0576
C103.47312.58302.94612.62723.40302.51801.08771.07801.08172.38491.4660
N111.20701.20702.73323.26692.64552.38472.73382.64533.26702.38491.3593
N122.19542.19542.12582.05752.09701.46592.12582.09702.05761.46601.3593

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 124.975 O1 N11 N12 117.498
O2 N11 N12 117.498 H3 C6 H4 109.484
H3 C6 H5 109.327 H3 C6 N12 111.849
H4 C6 H5 109.266 H4 C6 N12 106.753
H5 C6 N12 110.104 C6 N12 C10 118.368
C6 N12 N11 115.092 H7 C10 H8 109.327
H7 C10 H9 109.483 H7 C10 N12 111.848
H8 C10 H9 109.265 H8 C10 N12 110.103
H9 C10 N12 106.757 C10 N12 N11 115.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.434      
2 O -0.434      
3 H 0.185      
4 H 0.180      
5 H 0.223      
6 C -0.407      
7 H 0.185      
8 H 0.223      
9 H 0.180      
10 C -0.407      
11 N 0.664      
12 N -0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.948 0.001 0.231 4.953
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.235 0.001 -0.609
y 0.001 -35.903 0.001
z -0.609 0.001 -35.187
Traceless
 xyz
x -2.690 0.001 -0.609
y 0.001 0.808 0.001
z -0.609 0.001 1.882
Polar
3z2-r23.764
x2-y2-2.332
xy0.001
xz-0.609
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.113 0.000 0.083
y 0.000 7.482 -0.000
z 0.083 -0.000 4.693


<r2> (average value of r2) Å2
<r2> 121.040
(<r2>)1/2 11.002