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All results from a given calculation for C2H6N2O2 (Dimethylnitroamine)

using model chemistry: HF/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-337.591190
Energy at 298.15K-337.600381
Nuclear repulsion energy259.202888
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/LANL2DZ
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 3376 3038 32.41      
2 A 3361 3024 5.63      
3 A 3341 3006 53.44      
4 A 3337 3003 0.00      
5 A 3252 2927 22.27      
6 A 3246 2921 34.12      
7 A 1671 1504 68.48      
8 A 1661 1494 25.03      
9 A 1638 1474 22.54      
10 A 1637 1473 15.45      
11 A 1628 1465 0.00      
12 A 1606 1446 0.63      
13 A 1544 1390 347.30      
14 A 1433 1289 317.31      
15 A 1352 1217 267.84      
16 A 1351 1215 98.99      
17 A 1275 1148 1.88      
18 A 1256 1130 0.00      
19 A 1164 1047 26.02      
20 A 1130 1017 0.18      
21 A 865 778 0.00      
22 A 814 733 32.72      
23 A 645 581 6.48      
24 A 643 578 32.84      
25 A 439 395 6.01      
26 A 345 311 3.50      
27 A 235 212 5.92      
28 A 175 158 0.00      
29 A 111 100 0.00      
30 A 92 83 1.85      

Unscaled Zero Point Vibrational Energy (zpe) 22310.9 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 20077.6 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/LANL2DZ
ABC
0.16928 0.13381 0.07685

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 1.364 1.108 -0.000
O2 1.364 -1.108 0.000
H3 -0.973 1.873 0.877
H4 -2.299 1.105 0.002
H5 -0.976 1.872 -0.878
C6 -1.239 1.301 0.000
H7 -0.976 -1.872 0.878
H8 -0.973 -1.873 -0.877
H9 -2.299 -1.105 -0.002
C10 -1.239 -1.301 -0.000
N11 0.776 -0.000 -0.000
N12 -0.556 0.000 -0.000

Atom - Atom Distances (Å)
  O1 O2 H3 H4 H5 C6 H7 H8 H9 C10 N11 N12
O12.21582.61153.66352.61322.61103.88933.88814.28013.54721.25442.2171
O22.21583.88824.28013.88923.54722.61352.61123.66352.61101.25442.2171
H32.61153.88821.76421.75441.07993.74464.13573.37613.30342.70872.1096
H43.66354.28011.76421.76421.07763.37373.37622.21052.62923.26792.0639
H52.61323.88921.75441.76421.07994.13493.74493.37383.30262.70982.1096
C62.61103.54721.07991.07761.07993.30253.30352.62922.60202.39901.4695
H73.88932.61353.74463.37374.13493.30251.75441.76421.07992.71002.1096
H83.88812.61124.13573.37623.74493.30351.75441.76421.07992.70862.1095
H94.28013.66353.37612.21053.37382.62921.76421.76421.07763.26792.0639
C103.54722.61103.30342.62923.30262.60201.07991.07991.07762.39901.4695
N111.25441.25442.70873.26792.70982.39902.71002.70863.26792.39901.3322
N122.21712.21712.10962.06392.10961.46952.10962.10952.06391.46951.3322

picture of Dimethylnitroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N11 O2 124.070 O1 N11 N12 117.966
O2 N11 N12 117.964 H3 C6 H4 109.713
H3 C6 H5 108.647 H3 C6 N12 110.752
H4 C6 H5 109.716 H4 C6 N12 107.247
H5 C6 N12 110.755 C6 N12 C10 124.576
C6 N12 N11 117.712 H7 C10 H8 108.646
H7 C10 H9 109.716 H7 C10 N12 110.757
H8 C10 H9 109.713 H8 C10 N12 110.750
H9 C10 N12 107.248 C10 N12 N11 117.712
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.367      
2 O -0.367      
3 H 0.236      
4 H 0.180      
5 H 0.235      
6 C -0.367      
7 H 0.235      
8 H 0.236      
9 H 0.180      
10 C -0.367      
11 N 0.405      
12 N -0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -6.253 0.000 -0.000 6.253
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.545 0.000 -0.000
y 0.000 -37.186 0.004
z -0.000 0.004 -35.201
Traceless
 xyz
x -3.351 0.000 -0.000
y 0.000 0.187 0.004
z -0.000 0.004 3.164
Polar
3z2-r26.329
x2-y2-2.359
xy0.000
xz-0.000
yz0.004


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.953 0.000 0.000
y 0.000 7.265 -0.001
z 0.000 -0.001 3.899


<r2> (average value of r2) Å2
<r2> 151.769
(<r2>)1/2 12.319