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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: LSDA/6-31G**

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/6-31G**
 hartrees
Energy at 0K-337.948284
Energy at 298.15K-337.957112
Nuclear repulsion energy261.483214
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/6-31G**
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 3125 3067 0.89      
2 A 3125 3066 0.60      
3 A 3054 2997 0.03      
4 A 3052 2994 23.26      
5 A 2957 2902 48.26      
6 A 2954 2898 17.57      
7 A 1683 1651 230.13      
8 A 1472 1444 92.59      
9 A 1446 1418 20.12      
10 A 1442 1415 6.99      
11 A 1421 1394 7.46      
12 A 1415 1388 157.39      
13 A 1350 1325 5.85      
14 A 1347 1322 37.08      
15 A 1331 1306 122.63      
16 A 1275 1251 1.71      
17 A 1117 1096 26.56      
18 A 1078 1058 1.85      
19 A 1022 1003 1.69      
20 A 994 976 78.17      
21 A 869 853 11.39      
22 A 763 749 12.15      
23 A 626 614 0.68      
24 A 618 607 8.10      
25 A 405 397 6.02      
26 A 379 372 3.31      
27 A 173 170 7.15      
28 A 152 149 0.05      
29 A 88 86 0.23      
30 A 65 64 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 20397.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20016.5 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/6-31G**
ABC
0.17796 0.13289 0.07870

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.357 1.096 0.024
O2 1.357 -1.096 0.024
H3 -1.492 1.413 1.102
H4 -2.172 1.237 -0.553
H5 -0.584 2.054 -0.306
C6 -1.240 1.242 0.036
H7 -1.492 -1.413 1.102
H8 -0.584 -2.054 -0.306
H9 -2.172 -1.237 -0.553
C10 -1.240 -1.242 0.036
N11 0.803 -0.000 -0.020
N12 -0.564 -0.000 -0.166

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.19153.06223.57782.18932.60093.94593.71394.26893.49401.22842.2192
O22.19153.94594.26893.71403.49403.06242.18933.57772.60101.22842.2192
H33.06223.94591.79741.79361.10862.82583.85003.19742.87202.91932.1136
H43.57784.26891.79741.80191.10183.19733.66202.47462.71303.26542.0651
H52.18933.71401.79361.80191.09823.85004.10713.66203.37752.49472.0584
C62.60093.49401.10861.10181.09822.87193.37752.71312.48392.39171.4286
H73.94593.06242.82583.19733.85002.87191.79361.79741.10862.91942.1135
H83.71392.18933.85003.66204.10713.37751.79361.80191.09822.49462.0584
H94.26893.57773.19742.47463.66202.71311.79741.80191.10183.26542.0651
C103.49402.60102.87202.71303.37752.48391.10861.09821.10182.39171.4286
N111.22841.22842.91933.26542.49472.39172.91942.49463.26542.39171.3747
N122.21922.21922.11362.06512.05841.42862.11352.05842.06511.42861.3747

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.250 O1 N11 N12 116.863
O2 N11 N12 116.864 H3 C6 H4 108.807
H3 C6 H5 108.736 H3 C6 N12 112.205
H4 C6 H5 109.980 H4 C6 N12 108.708
H5 C6 N12 108.392 C6 N12 C10 120.764
C6 N12 N11 117.105 H7 C10 H8 108.736
H7 C10 H9 108.807 H7 C10 N12 112.205
H8 C10 H9 109.981 H8 C10 N12 108.391
H9 C10 N12 108.709 C10 N12 N11 117.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.391      
2 O -0.391      
3 H 0.163      
4 H 0.160      
5 H 0.202      
6 C -0.310      
7 H 0.163      
8 H 0.202      
9 H 0.160      
10 C -0.310      
11 N 0.557      
12 N -0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.299 0.000 0.090 4.300
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.082 0.000 -0.211
y 0.000 -35.279 -0.000
z -0.211 -0.000 -34.638
Traceless
 xyz
x -2.123 0.000 -0.211
y 0.000 0.581 -0.000
z -0.211 -0.000 1.543
Polar
3z2-r23.085
x2-y2-1.803
xy0.000
xz-0.211
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.290 0.000 -0.015
y 0.000 7.606 0.000
z -0.015 0.000 4.582


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