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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-338.261100
Energy at 298.15K-338.269944
HF Energy-337.575657
Nuclear repulsion energy251.309213
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/SDD
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 3194 3083 12.41      
2 A 3188 3077 3.41      
3 A 3149 3039 45.37      
4 A 3144 3034 0.35      
5 A 3031 2926 43.95      
6 A 3027 2922 24.34      
7 A 1685 1626 136.93      
8 A 1554 1500 47.86      
9 A 1542 1488 0.00      
10 A 1522 1469 15.51      
11 A 1513 1461 15.21      
12 A 1511 1458 8.98      
13 A 1483 1432 5.60      
14 A 1319 1274 271.74      
15 A 1301 1256 10.54      
16 A 1252 1209 54.39      
17 A 1167 1126 107.86      
18 A 1149 1110 1.84      
19 A 1069 1032 19.16      
20 A 977 943 38.15      
21 A 784 757 10.64      
22 A 670 647 12.72      
23 A 583 563 6.85      
24 A 583 563 1.29      
25 A 403 389 3.05      
26 A 323 312 1.81      
27 A 199 192 16.82      
28 A 138 133 0.09      
29 A 123 119 8.98      
30 A 114 110 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 20848.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 20125.0 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/SDD
ABC
0.16151 0.12494 0.07290

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.407 1.158 0.031
O2 1.407 -1.159 0.031
H3 -1.139 1.624 1.101
H4 -2.342 1.152 -0.164
H5 -0.863 2.074 -0.614
C6 -1.275 1.303 0.051
H7 -1.142 -1.623 1.101
H8 -0.862 -2.074 -0.613
H9 -2.342 -1.152 -0.166
C10 -1.275 -1.303 0.051
N11 0.810 -0.000 -0.030
N12 -0.599 0.000 -0.220

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.31682.80103.75442.53152.68573.92154.00164.40833.64041.30492.3297
O22.31683.92074.40824.00233.64032.80292.53033.75442.68601.30492.3297
H32.80103.92071.80811.79411.10593.24744.08553.28003.11282.77782.1623
H43.75444.40821.80811.80021.09953.27743.57752.30362.68543.35832.0905
H52.53154.00231.79411.80021.09804.08504.14813.57693.46642.72772.1275
C62.68573.64031.10591.09951.09803.11193.46672.68602.60632.45951.4931
H73.92152.80293.24743.27744.08503.11191.79411.80811.10592.77882.1624
H84.00162.53034.08553.57754.14813.46671.79411.80021.09802.72682.1274
H94.40833.75443.28002.30363.57692.68601.80811.80021.09953.35842.0905
C103.64042.68603.11282.68543.46642.60631.10591.09801.09952.45961.4931
N111.30491.30492.77783.35832.72772.45952.77882.72683.35842.45961.4208
N122.32972.32972.16232.09052.12751.49312.16242.12742.09051.49311.4208

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 125.184 O1 N11 N12 117.390
O2 N11 N12 117.396 H3 C6 H4 110.134
H3 C6 H5 108.987 H3 C6 N12 111.745
H4 C6 H5 110.013 H4 C6 N12 106.493
H5 C6 N12 109.443 C6 N12 C10 121.576
C6 N12 N11 115.121 H7 C10 H8 108.990
H7 C10 H9 110.134 H7 C10 N12 111.747
H8 C10 H9 110.012 H8 C10 N12 109.437
H9 C10 N12 106.493 C10 N12 N11 115.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability