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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-338.030803
Energy at 298.15K-338.039620
Nuclear repulsion energy262.250033
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 3104 3053 0.61      
2 A 3102 3051 0.03      
3 A 3045 2995 23.71      
4 A 3043 2994 0.02      
5 A 2942 2894 48.92      
6 A 2937 2889 20.14      
7 A 1651 1624 270.22      
8 A 1470 1446 78.23      
9 A 1447 1424 30.48      
10 A 1444 1421 2.35      
11 A 1418 1395 6.41      
12 A 1411 1388 113.36      
13 A 1365 1343 39.35      
14 A 1345 1323 0.83      
15 A 1328 1306 179.04      
16 A 1257 1237 3.15      
17 A 1116 1098 36.54      
18 A 1083 1065 1.19      
19 A 1027 1011 5.51      
20 A 993 976 63.86      
21 A 876 861 14.19      
22 A 775 763 13.39      
23 A 631 621 0.56      
24 A 623 612 7.31      
25 A 411 404 4.72      
26 A 366 360 2.57      
27 A 182 179 8.42      
28 A 143 141 0.10      
29 A 85 84 1.29      
30 A 57 56 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 20338.5 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 20007.0 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
0.17816 0.13449 0.07939

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 1.347 1.091 0.028
O2 1.347 -1.091 0.028
H3 -1.323 1.474 1.121
H4 -2.235 1.185 -0.402
H5 -0.665 2.051 -0.437
C6 -1.230 1.243 0.042
H7 -1.323 -1.474 1.121
H8 -0.665 -2.051 -0.437
H9 -2.235 -1.185 -0.402
C10 -1.230 -1.243 0.042
N11 0.800 -0.000 -0.025
N12 -0.564 0.000 -0.190

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.18132.91083.60862.27732.58203.86063.75964.26523.47681.22122.2115
O22.18133.86064.26523.75963.47682.91092.27733.60872.58201.22122.2116
H32.91083.86061.79761.78661.10732.94843.90993.19672.92472.82782.1136
H43.60864.26521.79761.79331.09933.19663.59692.36982.66433.27972.0587
H52.27733.75961.78661.79331.09653.90994.10233.59693.37612.55402.0684
C62.58203.47681.10731.09931.09652.92473.37612.66432.48542.38171.4288
H73.86062.91092.94843.19663.90992.92471.78661.79761.10732.82782.1136
H83.75962.27733.90993.59694.10233.37611.78661.79331.09652.55402.0684
H94.26523.60873.19672.36983.59692.66431.79761.79331.09933.27972.0587
C103.47682.58202.92472.66433.37612.48541.10731.09651.09932.38171.4288
N111.22121.22122.82783.27972.55402.38172.82782.55403.27972.38171.3746
N122.21152.21162.11362.05872.06841.42882.11362.06842.05871.42881.3746

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.528 O1 N11 N12 116.728
O2 N11 N12 116.729 H3 C6 H4 109.104
H3 C6 H5 108.318 H3 C6 N12 112.277
H4 C6 H5 109.508 H4 C6 N12 108.336
H5 C6 N12 109.270 C6 N12 C10 120.853
C6 N12 N11 116.314 H7 C10 H8 108.318
H7 C10 H9 109.104 H7 C10 N12 112.277
H8 C10 H9 109.508 H8 C10 N12 109.270
H9 C10 N12 108.336 C10 N12 N11 116.314
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 -0.272      
2 O -0.272      
3 H 0.259      
4 H 0.254      
5 H 0.291      
6 C -0.602      
7 H 0.259      
8 H 0.291      
9 H 0.254      
10 C -0.602      
11 N 0.327      
12 N -0.189      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.430 0.000 0.079 4.431
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.537 0.000 -0.284
y 0.000 -35.998 0.000
z -0.284 0.000 -35.183
Traceless
 xyz
x -1.947 0.000 -0.284
y 0.000 0.362 0.000
z -0.284 0.000 1.585
Polar
3z2-r23.169
x2-y2-1.539
xy0.000
xz-0.284
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.259 0.000 -0.034
y 0.000 7.960 0.000
z -0.034 0.000 4.813


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