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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: HF/CEP-31G

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-31G
 hartrees
Energy at 0K-64.901140
Energy at 298.15K-64.910341
Nuclear repulsion energy144.223650
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-31G
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 3384 3050 54.90      
2 A 3369 3037 11.16      
3 A 3349 3019 80.00      
4 A 3345 3015 0.00      
5 A 3258 2936 27.57      
6 A 3250 2930 40.60      
7 A 1662 1498 75.72      
8 A 1650 1487 30.33      
9 A 1630 1470 13.25      
10 A 1624 1464 19.89      
11 A 1615 1455 0.00      
12 A 1597 1440 3.67      
13 A 1551 1398 335.90      
14 A 1447 1304 377.00      
15 A 1351 1218 188.17      
16 A 1348 1215 72.48      
17 A 1270 1145 3.19      
18 A 1252 1128 0.00      
19 A 1157 1043 25.93      
20 A 1127 1016 0.12      
21 A 854 769 0.21      
22 A 791 713 27.02      
23 A 637 574 6.94      
24 A 635 572 33.21      
25 A 433 391 5.76      
26 A 343 309 3.42      
27 A 240 216 6.92      
28 A 178 161 0.00      
29 A 117 106 0.00      
30 A 99 89 2.28      

Unscaled Zero Point Vibrational Energy (zpe) 22280.5 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 20083.6 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-31G
ABC
0.16698 0.13238 0.07592

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.399 -1.118 0.000
O2 1.400 1.118 -0.000
H3 -0.949 -1.881 -0.881
H4 -2.284 -1.111 -0.002
H5 -0.951 -1.880 0.882
C6 -1.219 -1.309 -0.000
H7 -0.951 1.880 -0.882
H8 -0.949 1.881 0.881
H9 -2.284 1.111 0.001
C10 -1.219 1.309 0.000
N11 0.802 -0.000 0.000
N12 -0.536 0.000 0.000

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.23542.62173.68372.62372.62573.91033.90944.30533.57011.26762.2351
O22.23543.90934.30533.91043.57012.62352.62193.68372.62571.26762.2351
H32.62173.90931.77491.76321.08483.76144.15463.39333.32052.71632.1179
H43.68374.30531.77491.77501.08323.39113.39342.22172.64373.27962.0712
H52.62373.91041.76321.77501.08484.15383.76153.39113.31972.71762.1179
C62.62573.57011.08481.08321.08483.31973.32052.64372.61772.40761.4764
H73.91032.62353.76143.39114.15383.31971.76321.77501.08482.71742.1179
H83.90942.62194.15463.39343.76153.32051.76321.77491.08482.71642.1179
H94.30533.68373.39332.22173.39112.64371.77501.77491.08323.27962.0711
C103.57012.62573.32052.64373.31972.61771.08481.08481.08322.40761.4764
N111.26761.26762.71633.27962.71762.40762.71742.71643.27962.40761.3377
N122.23512.23512.11792.07122.11791.47642.11792.11792.07111.47641.3377

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 123.712 O1 N11 N12 118.144
O2 N11 N12 118.144 H3 C6 H4 109.907
H3 C6 H5 108.714 H3 C6 N12 110.634
H4 C6 H5 109.909 H4 C6 N12 107.029
H5 C6 N12 110.638 C6 N12 C10 124.879
C6 N12 N11 117.561 H7 C10 H8 108.715
H7 C10 H9 109.910 H7 C10 N12 110.639
H8 C10 H9 109.907 H8 C10 N12 110.634
H9 C10 N12 107.028 C10 N12 N11 117.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.219      
2 O -0.219      
3 H 0.191      
4 H 0.158      
5 H 0.191      
6 C -0.320      
7 H 0.191      
8 H 0.191      
9 H 0.158      
10 C -0.320      
11 N 0.074      
12 N -0.077      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -6.390 0.000 -0.000 6.390
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.736 0.000 0.000
y 0.000 -36.989 0.003
z 0.000 0.003 -35.111
Traceless
 xyz
x -3.686 0.000 0.000
y 0.000 0.434 0.003
z 0.000 0.003 3.252
Polar
3z2-r26.503
x2-y2-2.746
xy0.000
xz0.000
yz0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.106 0.000 -0.000
y 0.000 7.292 -0.001
z -0.000 -0.001 3.716


<r2> (average value of r2) Å2
<r2> 125.792
(<r2>)1/2 11.216