return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-338.719919
Energy at 298.15K 
HF Energy-337.706633
Nuclear repulsion energy261.507630
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.17653 0.13411 0.07941

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.347 -1.091 0.029
O2 -1.348 1.091 0.029
H3 1.161 -1.550 1.099
H4 2.275 -1.128 -0.221
H5 0.799 -2.044 -0.562
C6 1.232 -1.262 0.049
H7 1.160 1.550 1.099
H8 0.798 2.044 -0.562
H9 2.274 1.128 -0.221
C10 1.232 1.262 0.049
N11 -0.797 -0.000 -0.022
N12 0.556 0.000 -0.220

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.18222.76503.63072.42202.58523.79573.84514.25483.49151.22312.2079
O22.18223.79584.25483.84543.49162.76472.42143.63032.58481.22312.2078
H32.76503.79581.77801.77111.09113.09943.97593.18653.00242.73712.1231
H43.63074.25481.77801.77011.08513.18643.51522.25592.62153.27812.0557
H52.42203.84541.77111.77011.08313.97594.08823.51513.39012.64922.0868
C62.58523.49161.09111.08511.08313.00233.39012.62152.52432.39071.4569
H73.79572.76473.09943.18643.97593.00231.77111.77801.09112.73702.1231
H83.84512.42143.97593.51524.08823.39011.77111.77011.08312.64882.0868
H94.25483.63033.18652.25593.51512.62151.77801.77011.08513.27792.0556
C103.49152.58483.00242.62153.39012.52431.09111.08311.08512.39051.4569
N111.22311.22312.73713.27812.64922.39072.73702.64883.27792.39051.3672
N122.20792.20782.12312.05572.08681.45692.12312.08682.05561.45691.3672

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.268 O1 N11 N12 116.830
O2 N11 N12 116.824 H3 C6 H4 109.568
H3 C6 H5 109.089 H3 C6 N12 112.068
H4 C6 H5 109.442 H4 C6 N12 107.024
H5 C6 N12 109.607 C6 N12 C10 120.064
C6 N12 N11 115.632 H7 C10 H8 109.090
H7 C10 H9 109.570 H7 C10 N12 112.069
H8 C10 H9 109.443 H8 C10 N12 109.605
H9 C10 N12 107.022 C10 N12 N11 115.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability