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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-337.941333
Energy at 298.15K-337.950090
Nuclear repulsion energy261.573620
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/6-31G*
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 3129 3071 0.13      
2 A 3128 3070 0.30      
3 A 3061 3003 0.02      
4 A 3061 3003 22.13      
5 A 2964 2908 45.33      
6 A 2959 2904 18.50      
7 A 1683 1652 230.80      
8 A 1484 1456 81.52      
9 A 1459 1432 20.53      
10 A 1457 1430 4.85      
11 A 1434 1407 8.67      
12 A 1424 1397 144.38      
13 A 1367 1341 35.58      
14 A 1354 1329 2.96      
15 A 1341 1316 138.72      
16 A 1275 1251 1.06      
17 A 1125 1104 32.66      
18 A 1088 1067 2.22      
19 A 1030 1011 3.15      
20 A 998 979 66.02      
21 A 871 855 12.01      
22 A 767 752 13.23      
23 A 627 616 0.84      
24 A 619 608 7.52      
25 A 406 398 5.75      
26 A 374 367 2.95      
27 A 174 171 7.22      
28 A 149 146 0.07      
29 A 69 67 0.88      
30 A 55 54 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 20464.3 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20081.6 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 LSDA/6-31G*
ABC
0.17741 0.13366 0.07892

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.352 -1.096 0.026
O2 -1.352 1.096 0.026
H3 1.408 -1.446 1.116
H4 2.207 -1.210 -0.479
H5 0.619 -2.054 -0.375
C6 1.235 -1.244 0.039
H7 1.408 1.446 1.116
H8 0.619 2.054 -0.375
H9 2.207 1.210 -0.479
C10 1.235 1.244 0.039
N11 -0.801 -0.000 -0.023
N12 0.565 0.000 -0.179

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.19302.98793.59702.22772.59163.90793.73764.27133.48871.22842.2178
O22.19303.90794.27133.73763.48872.98802.22763.59702.59151.22842.2178
H32.98793.90791.79961.79301.10942.89263.88533.19962.90292.87492.1164
H43.59704.27131.79961.80171.10203.19953.63102.41952.68953.27412.0620
H52.22773.73761.79301.80171.09873.88534.10733.63093.38002.52132.0637
C62.59163.48871.10941.10201.09872.90283.38002.68952.48762.38641.4297
H73.90792.98802.89263.19953.88532.90281.79301.79961.10942.87502.1164
H83.73762.22763.88533.63104.10733.38001.79301.80171.09872.52122.0637
H94.27133.59703.19962.41953.63092.68951.79961.80171.10203.27402.0620
C103.48872.59152.90292.68953.38002.48761.10941.09871.10202.38641.4297
N111.22841.22842.87493.27412.52132.38642.87502.52123.27402.38641.3742
N122.21782.21782.11642.06202.06371.42972.11642.06372.06201.42971.3742

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.410 O1 N11 N12 116.786
O2 N11 N12 116.785 H3 C6 H4 108.929
H3 C6 H5 108.584 H3 C6 N12 112.314
H4 C6 H5 109.905 H4 C6 N12 108.378
H5 C6 N12 108.716 C6 N12 C10 120.915
C6 N12 N11 116.654 H7 C10 H8 108.584
H7 C10 H9 108.929 H7 C10 N12 112.314
H8 C10 H9 109.905 H8 C10 N12 108.715
H9 C10 N12 108.378 C10 N12 N11 116.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.390      
2 O -0.390      
3 H 0.198      
4 H 0.196      
5 H 0.239      
6 C -0.432      
7 H 0.198      
8 H 0.239      
9 H 0.196      
10 C -0.432      
11 N 0.555      
12 N -0.176      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  4.325 0.000 0.089 4.325
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.000 -0.000 0.245
y -0.000 -35.323 0.000
z 0.245 0.000 -34.632
Traceless
 xyz
x -2.022 -0.000 0.245
y -0.000 0.493 0.000
z 0.245 0.000 1.529
Polar
3z2-r23.058
x2-y2-1.677
xy-0.000
xz0.245
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.137 0.000 0.014
y 0.000 7.544 0.000
z 0.014 0.000 4.532


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