return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3NNCH3 ((E)-1,2-Dimethyldiazene)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-188.690541
Energy at 298.15K-188.697943
HF Energy-188.065252
Nuclear repulsion energy119.487628
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3163 3012 0.00      
2 Ag 3067 2920 0.00      
3 Ag 1683 1603 0.00      
4 Ag 1524 1451 0.00      
5 Ag 1460 1390 0.00      
6 Ag 1243 1184 0.00      
7 Ag 957 912 0.00      
8 Ag 606 577 0.00      
9 Au 3151 3001 33.50      
10 Au 1524 1451 11.81      
11 Au 1160 1105 1.35      
12 Au 293 279 7.14      
13 Au 151 144 1.80      
14 Bg 3151 3001 0.00      
15 Bg 1524 1451 0.00      
16 Bg 1064 1013 0.00      
17 Bg 209 199 0.00      
18 Bu 3163 3012 32.41      
19 Bu 3066 2919 41.26      
20 Bu 1530 1457 18.07      
21 Bu 1459 1390 2.17      
22 Bu 1168 1112 0.53      
23 Bu 1057 1006 4.80      
24 Bu 359 342 13.89      

Unscaled Zero Point Vibrational Energy (zpe) 18865.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 17965.4 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 QCISD/6-31G*
ABC
1.36667 0.14788 0.14048

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.379 0.498 0.000
N2 -0.379 -0.498 0.000
C3 -0.379 1.759 0.000
C4 0.379 -1.759 0.000
H5 -1.461 1.586 0.000
H6 1.461 -1.586 0.000
H7 -0.079 2.331 0.886
H8 -0.079 2.331 -0.886
H9 0.079 -2.331 0.886
H10 0.079 -2.331 -0.886

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25191.47112.25762.13742.34862.08632.08632.97972.9797
N21.25192.25761.47112.34862.13742.97972.97972.08632.0863
C31.47112.25763.59921.09613.81791.09641.09644.20994.2099
C42.25761.47113.59923.81791.09614.20994.20991.09641.0964
H52.13742.34861.09613.81794.31301.80311.80314.30094.3009
H62.34862.13743.81791.09614.31304.30094.30091.80311.8031
H72.08632.97971.09644.20991.80314.30091.77264.66414.9896
H82.08632.97971.09644.20991.80314.30091.77264.98964.6641
H92.97972.08634.20991.09644.30091.80314.66414.98961.7726
H102.97972.08634.20991.09644.30091.80314.98964.66411.7726

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 111.757 N1 C3 H5 111.902
N1 C3 H7 107.806 N1 C3 H8 107.806
N2 N1 C3 111.757 N2 C4 H6 111.902
N2 C4 H9 107.806 N2 C4 H10 107.806
H5 C3 H7 110.649 H5 C3 H8 110.649
H6 C4 H9 110.649 H6 C4 H10 110.649
H7 C3 H8 107.876 H9 C4 H10 107.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability