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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-338.811353
Energy at 298.15K-338.820713
HF Energy-337.774635
Nuclear repulsion energy260.776925
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 MP2/6-311G*
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 3238 3077 3.58      
2 A 3235 3074 1.20      
3 A 3185 3027 29.91      
4 A 3180 3022 0.22      
5 A 3070 2918 47.67      
6 A 3067 2914 16.62      
7 A 1784 1696 191.77      
8 A 1555 1478 54.48      
9 A 1536 1459 18.84      
10 A 1533 1457 0.18      
11 A 1518 1443 13.02      
12 A 1514 1439 26.92      
13 A 1475 1402 6.78      
14 A 1371 1303 263.45      
15 A 1333 1267 6.89      
16 A 1292 1228 1.31      
17 A 1183 1124 60.06      
18 A 1150 1093 2.41      
19 A 1074 1021 10.70      
20 A 1020 970 79.91      
21 A 877 834 24.04      
22 A 790 751 17.04      
23 A 642 610 1.77      
24 A 619 588 5.59      
25 A 433 412 2.94      
26 A 371 353 1.38      
27 A 265 252 15.75      
28 A 190 181 3.32      
29 A 182 173 0.54      
30 A 112 106 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 21398.5 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 20335.0 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 MP2/6-311G*
ABC
0.17649 0.13304 0.07923

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.350 -1.096 0.030
O2 -1.350 1.096 0.030
H3 1.182 -1.494 1.124
H4 2.270 -1.148 -0.250
H5 0.766 -2.059 -0.508
C6 1.230 -1.254 0.055
H7 1.182 1.494 1.124
H8 0.767 2.059 -0.508
H9 2.271 1.148 -0.250
C10 1.230 1.254 0.055
N11 -0.795 0.000 -0.014
N12 0.565 0.000 -0.253

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.19282.78673.63132.38632.58503.78373.83744.26873.49051.22962.2243
O22.19283.78374.26873.83733.49052.78692.38653.63142.58511.22972.2244
H32.78673.78371.78661.77711.09642.98713.93193.17042.94902.72682.1236
H43.63134.26871.78661.77721.08923.17043.55182.29632.63583.28162.0561
H52.38633.83731.77711.77721.08643.93194.11823.55183.39302.63082.0846
C62.58503.49051.09641.08921.08642.94903.39302.63582.50892.38311.4532
H73.78372.78692.98713.17043.93192.94901.77711.78661.09642.72692.1236
H83.83742.38653.93193.55184.11823.39301.77711.77721.08642.63092.0846
H94.26873.63143.17042.29633.55182.63581.78661.77721.08923.28162.0561
C103.49052.58512.94902.63583.39302.50891.09641.08641.08922.38321.4532
N111.22961.22972.72683.28162.63082.38312.72692.63093.28162.38321.3804
N122.22432.22442.12362.05612.08461.45322.12362.08462.05611.45321.3804

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.155 O1 N11 N12 116.791
O2 N11 N12 116.796 H3 C6 H4 109.661
H3 C6 H5 109.002 H3 C6 N12 112.037
H4 C6 H5 109.546 H4 C6 N12 107.071
H5 C6 N12 109.488 C6 N12 C10 119.362
C6 N12 N11 114.474 H7 C10 H8 109.002
H7 C10 H9 109.661 H7 C10 N12 112.037
H8 C10 H9 109.546 H8 C10 N12 109.489
H9 C10 N12 107.071 C10 N12 N11 114.477
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability