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: MP2=FULL/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=FULL/6-311G*
 hartrees
Energy at 0K-338.924007
Energy at 298.15K-338.933374
HF Energy-337.775089
Nuclear repulsion energy261.017215
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/6-311G*
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 3241 3069 3.49      
2 A 3238 3067 1.13      
3 A 3189 3020 29.33      
4 A 3183 3015 0.21      
5 A 3074 2911 47.15      
6 A 3070 2908 16.65      
7 A 1787 1693 194.27      
8 A 1556 1474 56.39      
9 A 1537 1456 19.85      
10 A 1534 1453 0.15      
11 A 1519 1438 12.92      
12 A 1516 1436 27.66      
13 A 1477 1399 7.13      
14 A 1375 1302 264.97      
15 A 1338 1267 6.97      
16 A 1294 1226 1.25      
17 A 1185 1122 59.53      
18 A 1151 1090 2.34      
19 A 1077 1020 10.76      
20 A 1024 970 78.51      
21 A 880 833 23.92      
22 A 793 751 17.14      
23 A 644 610 1.73      
24 A 621 588 5.59      
25 A 434 412 2.97      
26 A 372 352 1.39      
27 A 263 250 15.51      
28 A 189 179 3.51      
29 A 182 173 0.55      
30 A 113 107 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 21427.5 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 20294.0 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/6-311G*
ABC
0.17677 0.13332 0.07936

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.350 1.093 0.043
O2 1.350 -1.093 0.043
H3 -1.177 1.425 1.148
H4 -2.273 1.153 -0.235
H5 -0.774 2.074 -0.457
C6 -1.231 1.241 0.068
H7 -1.178 -1.425 1.148
H8 -0.774 -2.074 -0.456
H9 -2.273 -1.153 -0.236
C10 -1.231 -1.241 0.068
N11 0.800 -0.000 -0.038
N12 -0.567 0.000 -0.308

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.18682.77753.63372.39192.58513.73503.84614.27143.48031.22662.2346
O22.18683.73474.27143.84633.48032.77812.39163.63372.58531.22662.2346
H32.77753.73471.78581.77711.09642.85033.87093.12452.87742.71012.1265
H43.63374.27141.78581.77371.08883.12363.56512.30522.62833.28752.0597
H52.39193.84631.77711.77371.08563.87084.14883.56503.38812.63712.0899
C62.58513.48031.09641.08881.08562.87713.38812.62862.48282.38261.4572
H73.73502.77812.85033.12363.87082.87711.77711.78581.09642.71042.1266
H83.84612.39163.87093.56514.14883.38811.77711.77361.08562.63692.0899
H94.27143.63373.12452.30523.56502.62861.78581.77361.08883.28762.0597
C103.48032.58532.87742.62833.38812.48281.09641.08561.08882.38261.4572
N111.22661.22662.71013.28752.63712.38262.71042.63693.28762.38261.3934
N122.23462.23462.12652.05972.08991.45722.12662.08992.05971.45721.3934

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.102 O1 N11 N12 116.913
O2 N11 N12 116.916 H3 C6 H4 109.622
H3 C6 H5 109.065 H3 C6 N12 111.998
H4 C6 H5 109.313 H4 C6 N12 107.111
H5 C6 N12 109.688 C6 N12 C10 116.844
C6 N12 N11 113.386 H7 C10 H8 109.065
H7 C10 H9 109.622 H7 C10 N12 111.998
H8 C10 H9 109.312 H8 C10 N12 109.687
H9 C10 N12 107.113 C10 N12 N11 113.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability