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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-338.735819
Energy at 298.15K-338.745100
HF Energy-337.722924
Nuclear repulsion energy260.079980
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/cc-pVDZ
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 3244 3090 2.97      
2 A 3241 3087 1.25      
3 A 3192 3040 28.88      
4 A 3188 3036 0.28      
5 A 3072 2926 45.71      
6 A 3068 2922 19.35      
7 A 1799 1713 173.72      
8 A 1515 1443 53.70      
9 A 1498 1427 22.00      
10 A 1495 1424 0.08      
11 A 1477 1407 13.58      
12 A 1472 1402 42.26      
13 A 1428 1360 0.91      
14 A 1367 1302 240.92      
15 A 1335 1272 8.48      
16 A 1274 1213 2.11      
17 A 1154 1099 54.11      
18 A 1123 1069 2.44      
19 A 1056 1006 10.13      
20 A 1014 966 70.40      
21 A 874 832 27.78      
22 A 789 752 17.01      
23 A 637 607 1.47      
24 A 616 587 4.90      
25 A 425 405 2.88      
26 A 370 352 1.49      
27 A 251 239 13.25      
28 A 173 165 3.44      
29 A 172 164 0.53      
30 A 111 106 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 21214.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 20206.7 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/cc-pVDZ
ABC
0.17505 0.13290 0.07891

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.351 1.099 0.043
O2 1.351 -1.099 0.043
H3 -1.168 1.444 1.156
H4 -2.286 1.153 -0.227
H5 -0.776 2.084 -0.472
C6 -1.232 1.247 0.069
H7 -1.169 -1.443 1.156
H8 -0.776 -2.084 -0.472
H9 -2.286 -1.153 -0.228
C10 -1.232 -1.246 0.069
N11 0.803 -0.000 -0.039
N12 -0.570 0.000 -0.308

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.19782.77523.64712.40022.58673.74833.86264.28583.48871.23052.2405
O22.19783.74804.28583.86293.48862.77602.39983.64722.58691.23052.2405
H32.77523.74801.80171.79301.10672.88673.90483.14712.90212.72032.1410
H43.64714.28581.80171.79081.09903.14603.58002.30532.63703.30262.0687
H52.40023.86291.79301.79081.09623.90474.16833.57993.40482.65072.1008
C62.58673.48861.10671.09901.09622.90173.40482.63742.49292.38881.4606
H73.74832.77602.88673.14603.90472.90171.79301.80171.10672.72072.1411
H83.86262.39983.90483.58004.16833.40481.79301.79081.09622.65042.1007
H94.28583.64723.14712.30533.57992.63741.80171.79081.09903.30262.0688
C103.48872.58692.90212.63703.40482.49291.10671.09621.09902.38891.4606
N111.23051.23052.72033.30262.65072.38882.72072.65043.30262.38891.3992
N122.24052.24052.14102.06872.10081.46062.14112.10072.06881.46061.3992

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.519 O1 N11 N12 116.712
O2 N11 N12 116.717 H3 C6 H4 109.540
H3 C6 H5 108.963 H3 C6 N12 112.285
H4 C6 H5 109.331 H4 C6 N12 106.999
H5 C6 N12 109.675 C6 N12 C10 117.163
C6 N12 N11 113.281 H7 C10 H8 108.963
H7 C10 H9 109.539 H7 C10 N12 112.286
H8 C10 H9 109.330 H8 C10 N12 109.672
H9 C10 N12 107.002 C10 N12 N11 113.287
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability