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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: MP2=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-338.687941
Energy at 298.15K-338.697223
HF Energy-337.692367
Nuclear repulsion energy260.072751
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=FULL/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 3074 2.74      
2 A 3259 3071 0.86      
3 A 3212 3026 24.39      
4 A 3207 3022 0.03      
5 A 3104 2924 35.02      
6 A 3100 2921 15.15      
7 A 1788 1685 170.21      
8 A 1576 1485 52.56      
9 A 1556 1466 0.08      
10 A 1554 1464 13.17      
11 A 1539 1450 12.12      
12 A 1530 1441 31.96      
13 A 1487 1401 3.49      
14 A 1391 1311 269.53      
15 A 1348 1270 8.91      
16 A 1301 1226 2.19      
17 A 1190 1121 65.09      
18 A 1160 1093 3.19      
19 A 1084 1021 12.33      
20 A 1030 971 61.60      
21 A 866 816 19.18      
22 A 780 735 18.47      
23 A 636 599 1.46      
24 A 620 584 5.69      
25 A 436 410 3.78      
26 A 370 348 1.61      
27 A 248 233 14.59      
28 A 177 167 0.51      
29 A 169 159 4.14      
30 A 118 111 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 21548.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 20302.5 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=FULL/6-31G*
ABC
0.17421 0.13340 0.07872

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.352 1.105 0.040
O2 1.352 -1.105 0.040
H3 -1.163 1.468 1.137
H4 -2.277 1.149 -0.225
H5 -0.779 2.068 -0.494
C6 -1.231 1.251 0.064
H7 -1.163 -1.468 1.137
H8 -0.780 -2.068 -0.494
H9 -2.277 -1.148 -0.225
C10 -1.231 -1.251 0.064
N11 0.795 -0.000 -0.037
N12 -0.570 0.000 -0.285

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.21042.76783.63852.39852.58703.76183.85954.27983.49651.24002.2409
O22.21043.76184.27993.85933.49652.76822.39923.63892.58741.24002.2410
H32.76783.76181.78791.77981.09662.93593.91263.15272.92402.71422.1281
H43.63854.27991.78791.77751.08993.15283.55782.29702.63373.28482.0580
H52.39853.85931.77981.77751.08713.91264.13533.55783.39582.63872.0887
C62.58703.49651.09661.08991.08712.92413.39582.63372.50272.38331.4575
H73.76182.76822.93593.15283.91262.92411.77981.78791.09662.71432.1281
H83.85952.39923.91263.55784.13533.39581.77981.77751.08712.63892.0887
H94.27983.63893.15272.29703.55782.63371.78791.77751.08993.28492.0580
C103.49652.58742.92402.63373.39582.50271.09661.08711.08992.38341.4575
N111.24001.24002.71423.28482.63872.38332.71432.63893.28492.38341.3876
N122.24092.24102.12812.05802.08871.45752.12812.08872.05801.45751.3876

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.072 O1 N11 N12 116.932
O2 N11 N12 116.942 H3 C6 H4 109.707
H3 C6 H5 109.174 H3 C6 N12 112.086
H4 C6 H5 109.468 H4 C6 N12 106.889
H5 C6 N12 109.470 C6 N12 C10 118.303
C6 N12 N11 113.771 H7 C10 H8 109.174
H7 C10 H9 109.706 H7 C10 N12 112.086
H8 C10 H9 109.468 H8 C10 N12 109.472
H9 C10 N12 106.888 C10 N12 N11 113.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability