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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-338.665893
Energy at 298.15K-338.675168
HF Energy-337.691934
Nuclear repulsion energy259.845705
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 MP2/6-31G*
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 3262 3076 2.71      
2 A 3259 3073 0.88      
3 A 3211 3028 24.75      
4 A 3206 3023 0.03      
5 A 3103 2926 35.39      
6 A 3099 2923 15.05      
7 A 1786 1684 168.37      
8 A 1575 1485 51.35      
9 A 1555 1466 0.09      
10 A 1553 1465 12.56      
11 A 1539 1451 12.27      
12 A 1528 1441 31.73      
13 A 1485 1401 3.32      
14 A 1389 1310 268.51      
15 A 1345 1268 8.86      
16 A 1300 1226 2.35      
17 A 1188 1121 65.54      
18 A 1158 1092 3.29      
19 A 1082 1020 12.18      
20 A 1028 969 62.56      
21 A 864 815 19.24      
22 A 777 733 18.32      
23 A 635 598 1.44      
24 A 618 583 5.71      
25 A 434 410 3.76      
26 A 369 348 1.61      
27 A 249 235 14.94      
28 A 176 166 0.50      
29 A 170 160 3.85      
30 A 117 111 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 21528.9 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 20301.7 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 MP2/6-31G*
ABC
0.17399 0.13310 0.07859

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.352 -1.107 0.030
O2 -1.352 1.107 0.030
H3 1.188 -1.504 1.123
H4 2.271 -1.149 -0.254
H5 0.764 -2.058 -0.515
C6 1.231 -1.258 0.055
H7 1.188 1.504 1.123
H8 0.764 2.058 -0.515
H9 2.271 1.148 -0.254
C10 1.232 1.258 0.055
N11 -0.795 0.000 -0.018
N12 0.567 0.000 -0.247

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.21412.79313.63442.38252.58783.80303.84594.27723.50271.24002.2328
O22.21413.80304.27733.84583.50272.79322.38283.63452.58801.24002.2329
H32.79313.80301.78801.78021.09703.00853.94373.17922.96212.73812.1269
H43.63444.27731.78801.77991.09023.17923.55282.29682.63973.28302.0547
H52.38253.84581.78021.77991.08783.94374.11613.55283.39722.62922.0847
C62.58783.50271.09701.09021.08782.96213.39722.63972.51642.38671.4543
H73.80302.79323.00853.17923.94372.96211.78021.78801.09702.73812.1269
H83.84592.38283.94373.55284.11613.39721.78021.77991.08782.62932.0847
H94.27723.63453.17922.29683.55282.63971.78801.77991.09023.28312.0547
C103.50272.58802.96212.63973.39722.51641.09701.08781.09022.38671.4543
N111.24001.24002.73813.28302.62922.38672.73812.62933.28312.38671.3818
N122.23282.23292.12692.05472.08471.45432.12692.08472.05471.45431.3818

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.450 O1 N11 N12 116.679
O2 N11 N12 116.685 H3 C6 H4 109.670
H3 C6 H5 109.142 H3 C6 N12 112.192
H4 C6 H5 109.617 H4 C6 N12 106.836
H5 C6 N12 109.341 C6 N12 C10 119.801
C6 N12 N11 114.583 H7 C10 H8 109.142
H7 C10 H9 109.669 H7 C10 N12 112.192
H8 C10 H9 109.617 H8 C10 N12 109.341
H9 C10 N12 106.836 C10 N12 N11 114.587
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability