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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-333.431338
Energy at 298.15K-333.440367
Nuclear repulsion energy250.988095
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 LSDA/STO-3G
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 3430 3072 0.33      
2 A 3428 3070 1.74      
3 A 3344 2994 0.04      
4 A 3342 2993 14.05      
5 A 3165 2834 70.61      
6 A 3156 2827 11.25      
7 A 1706 1528 3.71      
8 A 1623 1453 18.22      
9 A 1617 1448 13.63      
10 A 1609 1441 3.76      
11 A 1597 1430 13.61      
12 A 1454 1302 23.97      
13 A 1398 1252 69.93      
14 A 1315 1177 7.39      
15 A 1303 1167 1.15      
16 A 1264 1132 81.87      
17 A 1157 1036 3.32      
18 A 1142 1023 0.03      
19 A 1116 999 11.62      
20 A 931 833 64.73      
21 A 776 695 48.30      
22 A 597 535 4.10      
23 A 576 516 5.03      
24 A 546 489 0.63      
25 A 382 342 10.82      
26 A 358 320 4.81      
27 A 337 302 6.68      
28 A 335 300 9.88      
29 A 287 257 5.41      
30 A 131 117 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 21709.9 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 19441.2 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 LSDA/STO-3G
ABC
0.15939 0.12644 0.07431

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.376 1.180 0.049
O2 1.376 -1.180 0.049
H3 -1.756 1.155 1.073
H4 -1.920 1.744 -0.634
H5 -0.300 1.877 0.206
C6 -1.241 1.278 0.101
H7 -1.756 -1.155 1.073
H8 -0.301 -1.877 0.207
H9 -1.920 -1.744 -0.634
C10 -1.242 -1.278 0.101
N11 0.826 -0.000 -0.040
N12 -0.706 -0.000 -0.430

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.36033.29473.41271.82162.61934.03863.48974.45873.59081.30502.4400
O22.36034.03874.45873.48973.59083.29531.82213.41302.61981.30502.4401
H33.29474.03871.81341.84121.10662.31053.47303.36872.67003.03962.1670
H43.41274.45871.81341.82991.10403.36864.05463.48803.18303.30672.1351
H51.82163.48971.84121.82991.12053.47313.75334.05473.29352.20242.0226
C62.61933.59081.10661.10401.12052.67003.29343.18312.55542.43431.4837
H74.03863.29532.31053.36863.47312.67001.84121.81351.10663.03982.1670
H83.48971.82213.47304.05463.75333.29341.84121.82991.12052.20252.0225
H94.45873.41303.36873.48804.05473.18311.81351.82991.10403.30682.1351
C103.59082.61982.67003.18303.29352.55541.10661.12051.10402.43441.4837
N111.30501.30503.03963.30672.20242.43433.03982.20253.30682.43441.5801
N122.44002.44012.16702.13512.02261.48372.16702.02252.13511.48371.5801

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 129.458 O1 N11 N12 115.162
O2 N11 N12 115.169 H3 C6 H4 110.243
H3 C6 H5 111.528 H3 C6 N12 112.756
H4 C6 H5 110.688 H4 C6 N12 110.335
H5 C6 N12 100.992 C6 N12 C10 118.899
C6 N12 N11 105.179 H7 C10 H8 111.528
H7 C10 H9 110.243 H7 C10 N12 112.756
H8 C10 H9 110.691 H8 C10 N12 100.987
H9 C10 N12 110.336 C10 N12 N11 105.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.100      
2 O -0.100      
3 H 0.098      
4 H 0.111      
5 H 0.124      
6 C -0.221      
7 H 0.098      
8 H 0.124      
9 H 0.111      
10 C -0.221      
11 N 0.117      
12 N -0.139      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.806 -0.000 0.791 1.971
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.722 0.001 -0.859
y 0.001 -32.783 -0.000
z -0.859 -0.000 -32.416
Traceless
 xyz
x -0.123 0.001 -0.859
y 0.001 -0.213 -0.000
z -0.859 -0.000 0.336
Polar
3z2-r20.673
x2-y20.060
xy0.001
xz-0.859
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.313 -0.000 0.217
y -0.000 4.809 0.000
z 0.217 0.000 2.028


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000