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/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2=FULL/6-31G*
 hartrees
Energy at 0K-188.667236
Energy at 298.15K-188.674651
HF Energy-188.064231
Nuclear repulsion energy119.591398
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3209 3024 0.00      
2 Ag 3100 2921 0.00      
3 Ag 1593 1501 0.00      
4 Ag 1527 1438 0.00      
5 Ag 1460 1375 0.00      
6 Ag 1239 1168 0.00      
7 Ag 955 900 0.00      
8 Ag 606 571 0.00      
9 Au 3203 3018 22.08      
10 Au 1537 1448 13.29      
11 Au 1166 1098 0.88      
12 Au 293 276 7.16      
13 Au 155 146 2.34      
14 Bg 3204 3018 0.00      
15 Bg 1536 1448 0.00      
16 Bg 1066 1004 0.00      
17 Bg 213 201 0.00      
18 Bu 3209 3023 23.80      
19 Bu 3100 2921 30.09      
20 Bu 1542 1453 20.00      
21 Bu 1466 1381 3.23      
22 Bu 1170 1103 0.33      
23 Bu 1062 1000 5.21      
24 Bu 359 338 14.25      

Unscaled Zero Point Vibrational Energy (zpe) 18984.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 17887.0 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/6-31G*
ABC
1.35811 0.14863 0.14102

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.382 0.503 0.000
N2 -0.382 -0.503 0.000
C3 -0.382 1.753 0.000
C4 0.382 -1.753 0.000
H5 -1.460 1.573 0.000
H6 1.460 -1.573 0.000
H7 -0.085 2.325 0.884
H8 -0.085 2.325 -0.884
H9 0.085 -2.325 0.884
H10 0.085 -2.325 -0.884

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26231.46552.25612.13032.33892.07802.07802.97682.9768
N21.26232.25611.46552.33892.13032.97682.97682.07802.0780
C31.46552.25613.58901.09353.80221.09311.09314.19874.1987
C42.25611.46553.58903.80221.09354.19874.19871.09311.0931
H52.13032.33891.09353.80224.29231.79911.79914.28464.2846
H62.33892.13033.80221.09354.29234.28464.28461.79911.7991
H72.07802.97681.09314.19871.79914.28461.76704.65234.9765
H82.07802.97681.09314.19871.79914.28461.76704.97654.6523
H92.97682.07804.19871.09314.28461.79914.65234.97651.7670
H102.97682.07804.19871.09314.28461.79914.97654.65231.7670

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 111.380 N1 C3 H5 111.891
N1 C3 H7 107.731 N1 C3 H8 107.731
N2 N1 C3 111.380 N2 C4 H6 111.891
N2 C4 H9 107.731 N2 C4 H10 107.731
H5 C3 H7 110.735 H5 C3 H8 110.735
H6 C4 H9 110.735 H6 C4 H10 110.735
H7 C3 H8 107.855 H9 C4 H10 107.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability