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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: LSDA/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-338.038795
Energy at 298.15K-338.047687
Nuclear repulsion energy262.062890
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/6-311G**
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 3099 3061 0.25      
2 A 3098 3060 0.53      
3 A 3035 2998 0.01      
4 A 3035 2997 23.15      
5 A 2936 2900 50.11      
6 A 2932 2896 17.61      
7 A 1650 1630 271.04      
8 A 1455 1437 90.32      
9 A 1431 1414 26.75      
10 A 1427 1410 4.41      
11 A 1404 1386 5.26      
12 A 1396 1378 140.65      
13 A 1345 1328 38.49      
14 A 1338 1322 6.19      
15 A 1318 1301 157.56      
16 A 1261 1245 0.95      
17 A 1108 1095 31.29      
18 A 1072 1059 0.99      
19 A 1019 1007 3.54      
20 A 987 975 77.62      
21 A 873 862 13.05      
22 A 771 762 11.82      
23 A 628 620 0.47      
24 A 621 613 7.76      
25 A 403 398 5.22      
26 A 373 368 2.98      
27 A 177 175 8.04      
28 A 148 147 0.09      
29 A 97 96 0.59      
30 A 83 82 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 20260.2 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 20011.0 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/6-311G**
ABC
0.17881 0.13338 0.07906

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.353 1.090 0.025
O2 1.353 -1.090 0.025
H3 -1.435 1.432 1.110
H4 -2.195 1.214 -0.504
H5 -0.613 2.053 -0.353
C6 -1.238 1.241 0.038
H7 -1.435 -1.432 1.110
H8 -0.613 -2.053 -0.353
H9 -2.195 -1.214 -0.504
C10 -1.238 -1.241 0.038
N11 0.804 -0.000 -0.021
N12 -0.563 -0.000 -0.173

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.17963.01133.58942.22192.59553.91293.72664.26333.48521.22132.2130
O22.17963.91294.26333.72663.48523.01142.22193.58932.59561.22132.2130
H33.01133.91291.79781.78941.10742.86413.86833.19172.88702.88842.1114
H43.58944.26331.79781.79701.09993.19163.63332.42822.69003.27082.0610
H52.22193.72661.78941.79701.09673.86834.10673.63333.37572.51662.0618
C62.59553.48521.10741.09991.09672.88703.37572.69002.48192.38991.4283
H73.91293.01142.86413.19163.86832.88701.78941.79771.10742.88842.1114
H83.72662.22193.86833.63334.10673.37571.78941.79701.09672.51652.0618
H94.26333.58933.19172.42823.63332.69001.79771.79701.09993.27082.0610
C103.48522.59562.88702.69003.37572.48191.10741.09671.09992.38991.4283
N111.22131.22132.88843.27082.51662.38992.88842.51653.27082.38991.3748
N122.21302.21302.11142.06102.06181.42832.11142.06182.06101.42831.3748

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.325 O1 N11 N12 116.828
O2 N11 N12 116.828 H3 C6 H4 109.070
H3 C6 H5 108.553 H3 C6 N12 112.124
H4 C6 H5 109.790 H4 C6 N12 108.515
H5 C6 N12 108.771 C6 N12 C10 120.639
C6 N12 N11 116.980 H7 C10 H8 108.553
H7 C10 H9 109.070 H7 C10 N12 112.124
H8 C10 H9 109.790 H8 C10 N12 108.770
H9 C10 N12 108.515 C10 N12 N11 116.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.274      
2 O -0.274      
3 H 0.168      
4 H 0.161      
5 H 0.195      
6 C -0.288      
7 H 0.168      
8 H 0.195      
9 H 0.161      
10 C -0.288      
11 N 0.324      
12 N -0.249      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.416 0.000 0.077 4.417
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.628 0.000 -0.227
y 0.000 -35.903 0.000
z -0.227 0.000 -35.121
Traceless
 xyz
x -2.116 0.000 -0.227
y 0.000 0.471 0.000
z -0.227 0.000 1.645
Polar
3z2-r23.290
x2-y2-1.725
xy0.000
xz-0.227
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.458 0.000 -0.046
y 0.000 8.045 0.000
z -0.046 0.000 4.866


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000