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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-339.675746
Energy at 298.15K-339.684614
Nuclear repulsion energy256.691402
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 BLYP/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 3088 3076 3.46      
2 A 3086 3074 2.33      
3 A 3031 3019 39.16      
4 A 3025 3013 0.49      
5 A 2929 2917 68.90      
6 A 2924 2912 24.08      
7 A 1515 1509 229.30      
8 A 1480 1474 24.45      
9 A 1460 1455 4.96      
10 A 1457 1451 9.90      
11 A 1438 1433 17.21      
12 A 1426 1421 21.52      
13 A 1394 1388 19.61      
14 A 1239 1234 0.01      
15 A 1235 1231 209.88      
16 A 1220 1215 18.01      
17 A 1111 1107 68.13      
18 A 1088 1083 2.03      
19 A 1015 1011 7.13      
20 A 913 910 99.66      
21 A 813 809 14.93      
22 A 726 723 14.49      
23 A 579 577 9.12      
24 A 571 569 3.50      
25 A 397 396 2.45      
26 A 346 344 1.99      
27 A 208 207 12.58      
28 A 137 136 1.68      
29 A 136 136 0.25      
30 A 103 102 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 20043.2 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 19965.1 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 BLYP/6-311G**
ABC
0.17189 0.12736 0.07594

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.384 1.108 0.034
O2 1.384 -1.108 0.034
H3 -1.312 1.466 1.141
H4 -2.283 1.196 -0.346
H5 -0.736 2.089 -0.433
C6 -1.264 1.267 0.055
H7 -1.313 -1.466 1.141
H8 -0.736 -2.089 -0.432
H9 -2.283 -1.197 -0.347
C10 -1.265 -1.267 0.055
N11 0.825 -0.000 -0.028
N12 -0.582 -0.000 -0.249

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.21692.93523.68702.38192.65283.88853.86434.34733.55751.24282.2746
O22.21693.88824.34733.86473.55752.93622.38123.68692.65301.24282.2746
H32.93523.88821.79581.78781.10442.93223.93043.20112.94132.84272.1480
H43.68704.34731.79581.78791.09673.19973.63262.39322.69563.34532.0814
H52.38193.86471.78781.78791.09263.93034.17813.63263.43242.63932.1028
C62.65283.55751.10441.09671.09262.94093.43242.69602.53412.44511.4709
H73.88852.93622.93223.19973.93032.94091.78781.79581.10442.84322.1480
H83.86432.38123.93043.63264.17813.43241.78781.78791.09262.63892.1027
H94.34733.68693.20112.39323.63262.69601.79581.78791.09673.34532.0814
C103.55752.65302.94132.69563.43242.53411.10441.09261.09672.44521.4709
N111.24281.24282.84273.34532.63932.44512.84322.63893.34532.44521.4247
N122.27462.27462.14802.08142.10281.47092.14802.10272.08141.47091.4247

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.236 O1 N11 N12 116.851
O2 N11 N12 116.854 H3 C6 H4 109.349
H3 C6 H5 108.930 H3 C6 N12 112.259
H4 C6 H5 109.504 H4 C6 N12 107.422
H5 C6 N12 109.340 C6 N12 C10 118.948
C6 N12 N11 115.211 H7 C10 H8 108.932
H7 C10 H9 109.349 H7 C10 N12 112.259
H8 C10 H9 109.505 H8 C10 N12 109.336
H9 C10 N12 107.425 C10 N12 N11 115.214
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.269      
2 O -0.269      
3 H 0.116      
4 H 0.115      
5 H 0.147      
6 C -0.156      
7 H 0.116      
8 H 0.147      
9 H 0.115      
10 C -0.156      
11 N 0.327      
12 N -0.232      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.279 0.000 0.185 4.283
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.481 0.000 -0.420
y 0.000 -36.077 -0.000
z -0.420 -0.000 -35.429
Traceless
 xyz
x -1.729 0.000 -0.420
y 0.000 0.378 -0.000
z -0.420 -0.000 1.350
Polar
3z2-r22.700
x2-y2-1.405
xy0.000
xz-0.420
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.505 0.000 0.029
y 0.000 8.306 0.000
z 0.029 0.000 4.866


<r2> (average value of r2) Å2
<r2> 153.119
(<r2>)1/2 12.374