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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-338.855437
Energy at 298.15K-338.864782
HF Energy-337.783352
Nuclear repulsion energy260.781920
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 MP2/6-311G**
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 3230 3069 3.49      
2 A 3228 3067 1.56      
3 A 3178 3020 30.06      
4 A 3173 3015 0.25      
5 A 3065 2912 48.24      
6 A 3061 2909 16.92      
7 A 1785 1696 195.33      
8 A 1538 1461 49.26      
9 A 1520 1444 15.73      
10 A 1518 1442 0.08      
11 A 1501 1426 12.19      
12 A 1495 1421 33.31      
13 A 1456 1384 3.19      
14 A 1368 1300 257.56      
15 A 1332 1266 7.32      
16 A 1286 1222 1.44      
17 A 1177 1119 62.90      
18 A 1142 1085 2.34      
19 A 1068 1015 9.77      
20 A 1019 968 75.48      
21 A 877 833 25.14      
22 A 789 750 16.16      
23 A 640 608 1.71      
24 A 618 587 5.37      
25 A 426 405 2.76      
26 A 369 350 1.51      
27 A 261 248 14.55      
28 A 189 180 3.37      
29 A 175 166 0.44      
30 A 112 107 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 21297.8 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 20237.1 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 MP2/6-311G**
ABC
0.17656 0.13304 0.07925

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.350 1.095 0.044
O2 1.350 -1.095 0.044
H3 -1.175 1.422 1.151
H4 -2.276 1.148 -0.233
H5 -0.775 2.077 -0.455
C6 -1.232 1.241 0.070
H7 -1.176 -1.421 1.151
H8 -0.775 -2.077 -0.454
H9 -2.276 -1.148 -0.234
C10 -1.233 -1.241 0.069
N11 0.802 -0.000 -0.038
N12 -0.568 0.000 -0.313

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.18912.77693.63712.39432.58703.73343.85014.27273.48261.22722.2368
O22.18913.73304.27263.85043.48262.77802.39373.63722.58721.22722.2369
H32.77693.73301.78901.78011.09782.84263.87003.11972.87472.70982.1288
H43.63714.27261.78901.77871.09043.11823.56392.29622.62463.29042.0597
H52.39433.85041.78011.77871.08723.86984.15373.56393.39042.64092.0921
C62.58703.48261.09781.09041.08722.87433.39052.62512.48282.38541.4592
H73.73342.77802.84263.11823.86982.87431.78011.78901.09782.71042.1288
H83.85012.39373.87003.56394.15373.39051.78011.77871.08722.64042.0920
H94.27273.63723.11972.29623.56392.62511.78901.77871.09043.29042.0598
C103.48262.58722.87472.62463.39042.48281.09781.08721.09042.38551.4591
N111.22721.22722.70983.29042.64092.38542.71042.64043.29042.38551.3964
N122.23682.23692.12882.05972.09211.45922.12882.09202.05981.45911.3964

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.239 O1 N11 N12 116.843
O2 N11 N12 116.848 H3 C6 H4 109.689
H3 C6 H5 109.113 H3 C6 N12 111.949
H4 C6 H5 109.536 H4 C6 N12 106.888
H5 C6 N12 109.626 C6 N12 C10 116.593
C6 N12 N11 113.288 H7 C10 H8 109.114
H7 C10 H9 109.689 H7 C10 N12 111.949
H8 C10 H9 109.534 H8 C10 N12 109.623
H9 C10 N12 106.891 C10 N12 N11 113.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability