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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-337.701058
Energy at 298.15K-337.710537
HF Energy-337.701058
Nuclear repulsion energy264.587172
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 HF/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 3369 3027 9.64      
2 A 3365 3024 5.32      
3 A 3324 2987 48.12      
4 A 3314 2978 0.02      
5 A 3232 2904 42.38      
6 A 3226 2898 25.96      
7 A 1832 1646 543.10      
8 A 1669 1499 129.10      
9 A 1657 1489 20.41      
10 A 1645 1478 1.53      
11 A 1636 1470 24.00      
12 A 1630 1465 8.35      
13 A 1591 1430 1.65      
14 A 1550 1393 336.85      
15 A 1445 1298 0.55      
16 A 1421 1277 12.91      
17 A 1271 1142 38.76      
18 A 1240 1115 3.26      
19 A 1156 1039 21.48      
20 A 1152 1035 74.59      
21 A 948 851 9.87      
22 A 911 818 35.54      
23 A 695 625 6.29      
24 A 676 607 19.17      
25 A 462 415 4.88      
26 A 390 351 2.64      
27 A 239 215 7.72      
28 A 169 152 0.58      
29 A 143 129 5.09      
30 A 134 120 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 22746.2 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 20437.5 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 HF/6-31G*
ABC
0.17940 0.13721 0.08063

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.334 -1.063 0.032
O2 -1.335 1.062 0.032
H3 1.151 -1.550 1.092
H4 2.258 -1.126 -0.218
H5 0.798 -2.041 -0.563
C6 1.220 -1.261 0.048
H7 1.150 1.550 1.092
H8 0.796 2.041 -0.563
H9 2.257 1.127 -0.218
C10 1.220 1.262 0.048
N11 -0.787 -0.000 -0.032
N12 0.544 0.000 -0.214

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.12522.74483.60122.42002.56243.75783.81134.21353.45351.19702.1725
O22.12523.75794.21353.81173.45362.74442.41913.60072.56201.19702.1724
H32.74483.75791.76681.76171.08503.10013.96943.17872.99992.72352.1153
H43.60124.21351.76681.75711.07953.17863.50432.25222.61693.25132.0500
H52.42003.81171.76171.75711.07683.96944.08133.50423.38482.63762.0857
C62.56243.45361.08501.07951.07682.99983.38482.61682.52312.37201.4549
H73.75782.74443.10013.17863.96942.99981.76181.76681.08502.72332.1153
H83.81132.41913.96943.50434.08133.38481.76181.75711.07682.63722.0856
H94.21353.60073.17872.25223.50422.61681.76681.75711.07943.25112.0499
C103.45352.56202.99992.61693.38482.52311.08501.07681.07942.37181.4549
N111.19701.19702.72353.25132.63762.37202.72332.63723.25112.37181.3438
N122.17252.17242.11532.05002.08571.45492.11532.08562.04991.45491.3438

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 125.170 O1 N11 N12 117.413
O2 N11 N12 117.406 H3 C6 H4 109.429
H3 C6 H5 109.164 H3 C6 N12 111.957
H4 C6 H5 109.154 H4 C6 N12 107.039
H5 C6 N12 110.044 C6 N12 C10 120.249
C6 N12 N11 115.836 H7 C10 H8 109.165
H7 C10 H9 109.431 H7 C10 N12 111.958
H8 C10 H9 109.157 H8 C10 N12 110.040
H9 C10 N12 107.035 C10 N12 N11 115.820
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.508      
2 O -0.508      
3 H 0.188      
4 H 0.185      
5 H 0.227      
6 C -0.286      
7 H 0.188      
8 H 0.227      
9 H 0.185      
10 C -0.286      
11 N 0.831      
12 N -0.443      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -4.849 0.000 0.217 4.854
CHELPG -4.886 0.001 0.249 4.892
AIM        
ESP -4.879 0.001 0.231 4.884


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.677 0.002 -0.547
y 0.002 -35.877 -0.010
z -0.547 -0.010 -34.982
Traceless
 xyz
x -2.248 0.002 -0.547
y 0.002 0.453 -0.010
z -0.547 -0.010 1.795
Polar
3z2-r23.590
x2-y2-1.800
xy0.002
xz-0.547
yz-0.010


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.595 -0.000 0.074
y -0.000 6.925 0.002
z 0.074 0.002 4.215


<r2> (average value of r2) Å2
<r2> 145.791
(<r2>)1/2 12.074