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 ((Z)-1,2-Dimethyldiazene)

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-188.791565
Energy at 298.15K-188.798882
HF Energy-188.072714
Nuclear repulsion energy121.116000
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 CCSD(T)/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3150 3032        
2 A1 3010 2898        
3 A1 1582 1522        
4 A1 1454 1400        
5 A1 1383 1331        
6 A1 1083 1042        
7 A1 874 841        
8 A1 378 364        
9 A2 3089 2973        
10 A2 1467 1412        
11 A2 1065 1025        
12 A2 451 434        
13 A2 20 19        
14 B1 3087 2971        
15 B1 1494 1438        
16 B1 936 901        
17 B1 234 225        
18 B2 3148 3030        
19 B2 3009 2896        
20 B2 1442 1388        
21 B2 1362 1311        
22 B2 1164 1121        
23 B2 962 926        
24 B2 608 585        

Unscaled Zero Point Vibrational Energy (zpe) 18225.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 17542.5 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 CCSD(T)/aug-cc-pVDZ
ABC
0.52758 0.22424 0.16755

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.631 0.796
N2 0.000 -0.631 0.796
C3 0.000 1.354 -0.512
C4 0.000 -1.354 -0.512
H5 0.000 2.430 -0.289
H6 0.000 -2.430 -0.289
H7 0.899 1.100 -1.105
H8 -0.899 1.100 -1.105
H9 -0.899 -1.100 -1.105
H10 0.899 -1.100 -1.105

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26231.49412.37702.10073.24792.15432.15432.72362.7236
N21.26232.37701.49413.24792.10072.72362.72362.15432.1543
C31.49412.37702.70731.09963.79061.10651.10652.67972.6797
C42.37701.49412.70733.79061.09962.67972.67971.10651.1065
H52.10073.24791.09963.79064.86071.80131.80133.73343.7334
H63.24792.10073.79061.09964.86073.73343.73341.80131.8013
H72.15432.72361.10652.67971.80133.73341.79852.84162.2000
H82.15432.72361.10652.67971.80133.73341.79852.20002.8416
H92.72362.15432.67971.10653.73341.80132.84162.20001.7985
H102.72362.15432.67971.10653.73341.80132.20002.84161.7985

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 118.919 N1 C3 H5 107.194
N1 C3 H7 110.983 N1 C3 H8 110.983
N2 N1 C3 118.919 N2 C4 H6 107.194
N2 C4 H9 110.983 N2 C4 H10 110.983
H5 C3 H7 109.470 H5 C3 H8 109.470
H6 C4 H9 109.470 H6 C4 H10 109.470
H7 C3 H8 108.715 H9 C4 H10 108.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability