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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: LSDA/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-337.968108
Energy at 298.15K-337.976804
Nuclear repulsion energy261.878072
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(2df,p)
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 3110 3060 7.67      
2 A 3109 3060 1.29      
3 A 3020 2971 0.10      
4 A 3014 2966 27.70      
5 A 2952 2905 54.02      
6 A 2947 2900 17.79      
7 A 1676 1649 235.99      
8 A 1465 1442 88.61      
9 A 1425 1402 15.13      
10 A 1423 1400 24.84      
11 A 1409 1386 0.57      
12 A 1407 1384 169.60      
13 A 1357 1335 4.42      
14 A 1327 1305 40.80      
15 A 1323 1302 102.40      
16 A 1279 1259 29.66      
17 A 1122 1104 4.66      
18 A 1080 1063 0.41      
19 A 1016 1000 0.09      
20 A 990 974 110.08      
21 A 869 855 7.15      
22 A 765 752 6.70      
23 A 628 618 0.29      
24 A 618 608 10.35      
25 A 392 386 5.20      
26 A 388 382 3.63      
27 A 154 152 0.00      
28 A 143 141 2.75      
29 A 99 98 0.00      
30 A 7 7 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 20256.0 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 19931.9 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(2df,p)
ABC
0.17991 0.13162 0.07835

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.364 -1.089 0.009
O2 -1.364 1.089 0.009
H3 1.770 -1.352 0.985
H4 2.003 -1.306 -0.794
H5 0.510 -2.043 -0.099
C6 1.251 -1.240 0.014
H7 1.770 1.352 0.985
H8 0.509 2.043 -0.098
H9 2.002 1.307 -0.794
C10 1.251 1.240 0.014
N11 -0.809 -0.000 -0.007
N12 0.559 -0.000 -0.064

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.17893.29323.46792.10522.61974.09103.65134.20943.50211.22272.2118
O22.17894.09094.20933.65153.50203.29322.10473.46742.61941.22272.2117
H33.29324.09091.79471.80051.10742.70373.77993.20752.81613.07662.0965
H43.46794.20931.79471.80371.10473.20703.73222.61332.77473.19872.0789
H52.10523.65151.80051.80371.09893.77994.08553.73233.36702.43332.0436
C62.61973.50201.10741.10471.09892.81593.36702.77492.47942.40481.4218
H74.09103.29322.70373.20703.77992.81591.80051.79471.10743.07672.0965
H83.65132.10473.77993.73224.08553.36701.80051.80371.09892.43312.0436
H94.20943.46743.20752.61333.73232.77491.79471.80371.10473.19862.0789
C103.50212.61942.81612.77473.36702.47941.10741.09891.10472.40471.4218
N111.22271.22273.07663.19872.43332.40483.07672.43313.19862.40471.3698
N122.21182.21172.09652.07892.04361.42182.09652.04362.07891.42181.3698

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 126.006 O1 N11 N12 116.999
O2 N11 N12 116.990 H3 C6 H4 108.446
H3 C6 H5 109.389 H3 C6 N12 111.367
H4 C6 H5 109.875 H4 C6 N12 110.107
H5 C6 N12 107.649 C6 N12 C10 121.363
C6 N12 N11 118.943 H7 C10 H8 109.390
H7 C10 H9 108.447 H7 C10 N12 111.366
H8 C10 H9 109.874 H8 C10 N12 107.647
H9 C10 N12 110.109 C10 N12 N11 118.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.366      
2 O -0.366      
3 H 0.166      
4 H 0.168      
5 H 0.215      
6 C -0.468      
7 H 0.166      
8 H 0.215      
9 H 0.168      
10 C -0.468      
11 N 0.518      
12 N 0.053      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  4.117 -0.000 0.010 4.117
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.198 -0.001 0.029
y -0.001 -35.329 0.000
z 0.029 0.000 -34.249
Traceless
 xyz
x -2.408 -0.001 0.029
y -0.001 0.394 0.000
z 0.029 0.000 2.014
Polar
3z2-r24.028
x2-y2-1.868
xy-0.001
xz0.029
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.861 0.000 0.017
y 0.000 7.815 -0.000
z 0.017 -0.000 4.928


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