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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-336.465764
Energy at 298.15K-336.474737
HF Energy-335.763470
Nuclear repulsion energy252.570999
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 MP2/3-21G*
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 3232 3075 2.75      
2 A 3230 3073 1.20      
3 A 3172 3018 28.99      
4 A 3168 3014 0.26      
5 A 3074 2924 40.96      
6 A 3072 2922 10.18      
7 A 1682 1600 25.19      
8 A 1611 1533 28.05      
9 A 1598 1520 0.35      
10 A 1593 1515 10.45      
11 A 1582 1505 15.86      
12 A 1526 1452 5.19      
13 A 1500 1427 5.13      
14 A 1283 1221 28.62      
15 A 1264 1202 6.69      
16 A 1222 1162 18.88      
17 A 1168 1111 6.75      
18 A 1160 1103 220.42      
19 A 1049 998 10.41      
20 A 920 875 48.32      
21 A 772 735 21.68      
22 A 690 657 17.33      
23 A 572 544 4.16      
24 A 568 540 1.32      
25 A 404 384 5.10      
26 A 360 342 2.04      
27 A 242 230 19.00      
28 A 174 165 0.37      
29 A 146 139 2.42      
30 A 85 81 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 21058.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 20032.5 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 MP2/3-21G*
ABC
0.16291 0.12725 0.07473

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.384 1.161 0.050
O2 1.384 -1.161 0.050
H3 -1.180 1.429 1.167
H4 -2.301 1.223 -0.217
H5 -0.757 2.099 -0.431
C6 -1.252 1.278 0.081
H7 -1.181 -1.428 1.167
H8 -0.755 -2.099 -0.430
H9 -2.300 -1.224 -0.218
C10 -1.252 -1.278 0.082
N11 0.811 0.000 -0.051
N12 -0.618 -0.000 -0.351

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.32152.80903.69442.38612.63853.81163.92844.39653.59091.29832.3482
O22.32153.81124.39653.92923.59102.81082.38483.69442.63881.29832.3482
H32.80903.81121.79231.78361.09792.85663.89533.19532.91672.73602.1586
H43.69444.39651.79231.78781.09153.19303.67002.44712.72813.34732.0847
H52.38613.92921.78361.78781.08753.89524.19793.67003.45112.64722.1051
C62.63853.59101.09791.09151.08752.91603.45112.72892.55542.43011.4906
H73.81162.81082.85663.19303.89522.91601.78361.79231.09792.73682.1587
H83.92842.38483.89533.67004.19793.45111.78361.78781.08752.64632.1050
H94.39653.69443.19532.44713.67002.72891.79231.78781.09153.34732.0847
C103.59092.63882.91672.72813.45112.55541.09791.08751.09152.43011.4905
N111.29831.29832.73603.34732.64722.43012.73682.64633.34732.43011.4598
N122.34822.34822.15862.08472.10511.49062.15872.10502.08471.49051.4598

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.768 O1 N11 N12 116.596
O2 N11 N12 116.603 H3 C6 H4 109.891
H3 C6 H5 109.402 H3 C6 N12 112.122
H4 C6 H5 110.262 H4 C6 N12 106.653
H5 C6 N12 108.470 C6 N12 C10 118.007
C6 N12 N11 110.901 H7 C10 H8 109.403
H7 C10 H9 109.891 H7 C10 N12 112.125
H8 C10 H9 110.264 H8 C10 N12 108.461
H9 C10 N12 106.657 C10 N12 N11 110.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability