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: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-188.796041
Energy at 298.15K-188.803454
HF Energy-188.104355
Nuclear repulsion energy119.899960
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 MP2=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3186 3017 0.00      
2 Ag 3075 2912 0.00      
3 Ag 1595 1511 0.00      
4 Ag 1507 1427 0.00      
5 Ag 1440 1364 0.00      
6 Ag 1233 1168 0.00      
7 Ag 955 904 0.00      
8 Ag 608 576 0.00      
9 Au 3180 3012 24.09      
10 Au 1512 1432 19.24      
11 Au 1159 1097 1.97      
12 Au 292 277 6.16      
13 Au 148 140 2.11      
14 Bg 3181 3012 0.00      
15 Bg 1511 1431 0.00      
16 Bg 1063 1006 0.00      
17 Bg 210 199 0.00      
18 Bu 3185 3017 25.75      
19 Bu 3075 2912 36.88      
20 Bu 1520 1439 31.93      
21 Bu 1449 1372 9.56      
22 Bu 1159 1098 1.80      
23 Bu 1063 1006 6.73      
24 Bu 360 341 13.63      

Unscaled Zero Point Vibrational Energy (zpe) 18832.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 17836.0 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 MP2=FULL/6-311G*
ABC
1.37283 0.14906 0.14155

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.378 0.500 0.000
N2 -0.378 -0.500 0.000
C3 -0.378 1.752 0.000
C4 0.378 -1.752 0.000
H5 -1.455 1.569 0.000
H6 1.455 -1.569 0.000
H7 -0.079 2.321 0.883
H8 -0.079 2.321 -0.883
H9 0.079 -2.321 0.883
H10 0.079 -2.321 -0.883

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25311.46332.25182.12262.33252.07532.07532.97082.9708
N21.25312.25181.46332.33252.12262.97082.97082.07532.0753
C31.46332.25183.58511.09243.79391.09201.09204.19304.1930
C42.25181.46333.58513.79391.09244.19304.19301.09201.0920
H52.12262.33251.09243.79394.28041.79941.79944.27444.2744
H62.33252.12263.79391.09244.28044.27444.27441.79941.7994
H72.07532.97081.09204.19301.79944.27441.76534.64534.9694
H82.07532.97081.09204.19301.79944.27441.76534.96944.6453
H92.97082.07534.19301.09204.27441.79944.64534.96941.7653
H102.97082.07534.19301.09204.27441.79944.96944.64531.7653

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 111.752 N1 C3 H5 111.488
N1 C3 H7 107.736 N1 C3 H8 107.736
N2 N1 C3 111.752 N2 C4 H6 111.488
N2 C4 H9 107.736 N2 C4 H10 107.736
H5 C3 H7 110.927 H5 C3 H8 110.927
H6 C4 H9 110.927 H6 C4 H10 110.927
H7 C3 H8 107.868 H9 C4 H10 107.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability