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

using model chemistry: QCISD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G**
 hartrees
Energy at 0K-188.788679
Energy at 298.15K 
HF Energy-188.093979
Nuclear repulsion energy122.016202
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3175 3029 2.30      
2 A1 3051 2911 16.33      
3 A1 1673 1596 9.08      
4 A1 1499 1430 0.20      
5 A1 1438 1372 14.63      
6 A1 1117 1065 2.76      
7 A1 899 857 0.40      
8 A1 380 362 0.53      
9 A2 3122 2979 0.00      
10 A2 1506 1437 0.00      
11 A2 1089 1039 0.00      
12 A2 465 443 0.00      
13 A2 112i 106i 0.00      
14 B1 3122 2979 40.04      
15 B1 1531 1461 19.86      
16 B1 969 924 5.94      
17 B1 220 209 0.43      
18 B2 3173 3028 32.09      
19 B2 3047 2907 3.72      
20 B2 1488 1419 12.32      
21 B2 1416 1351 2.66      
22 B2 1196 1141 19.10      
23 B2 987 942 8.96      
24 B2 622 593 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 18535.0 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 17684.2 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/6-311G**
ABC
0.53849 0.22590 0.16938

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.622 -0.787
N2 0.000 -0.622 -0.787
C3 0.000 1.352 0.507
C4 0.000 -1.352 0.507
H5 0.000 2.417 0.274
H6 0.000 -2.417 0.274
H7 -0.891 1.108 1.098
H8 0.891 1.108 1.098
H9 0.891 -1.108 1.098
H10 -0.891 -1.108 1.098

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24431.48522.36012.08543.21942.14082.14082.70932.7093
N21.24432.36011.48523.21942.08542.70932.70932.14082.1408
C31.48522.36012.70351.09053.77621.09691.09692.68222.6822
C42.36011.48522.70353.77621.09052.68222.68221.09691.0969
H52.08543.21941.09053.77624.83461.78521.78523.72833.7283
H63.21942.08543.77621.09054.83463.72833.72831.78521.7852
H72.14082.70931.09692.68221.78523.72831.78252.84392.2160
H82.14082.70931.09692.68221.78523.72831.78252.21602.8439
H92.70932.14082.68221.09693.72831.78522.84392.21601.7825
H102.70932.14082.68221.09693.72831.78522.21602.84391.7825

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 119.423 N1 C3 H5 107.126
N1 C3 H7 111.118 N1 C3 H8 111.118
N2 N1 C3 119.423 N2 C4 H6 107.126
N2 C4 H9 111.118 N2 C4 H10 111.118
H5 C3 H7 109.386 H5 C3 H8 109.386
H6 C4 H9 109.386 H6 C4 H10 109.386
H7 C3 H8 108.674 H9 C4 H10 108.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability