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

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-189.076650
Energy at 298.15K 
HF Energy-188.860400
Nuclear repulsion energy121.967006
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 B2PLYP=FULL/6-31+G**
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 3204 3047 0.65      
2 A1 3062 2912 18.83      
3 A1 1624 1545 13.54      
4 A1 1498 1425 0.17      
5 A1 1429 1359 18.71      
6 A1 1108 1054 4.38      
7 A1 880 837 0.07      
8 A1 372 354 0.72      
9 A2 3140 2986 0.00      
10 A2 1508 1434 0.00      
11 A2 1096 1042 0.00      
12 A2 470 447 0.00      
13 A2 8i 7i 0.00      
14 B1 3135 2981 33.70      
15 B1 1533 1458 27.02      
16 B1 957 910 6.03      
17 B1 196 186 0.27      
18 B2 3204 3047 26.88      
19 B2 3061 2911 3.52      
20 B2 1487 1414 13.49      
21 B2 1411 1342 1.84      
22 B2 1187 1129 12.84      
23 B2 965 918 11.62      
24 B2 624 594 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 18570.9 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 17660.9 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 B2PLYP=FULL/6-31+G**
ABC
0.54461 0.22358 0.16857

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.625 -0.782
N2 0.000 -0.625 -0.782
C3 0.000 1.360 0.503
C4 0.000 -1.360 0.503
H5 0.000 2.421 0.267
H6 0.000 -2.421 0.267
H7 -0.888 1.121 1.096
H8 0.888 1.121 1.096
H9 0.888 -1.121 1.096
H10 -0.888 -1.121 1.096

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24951.48072.36472.08063.22162.13562.13562.71332.7133
N21.24952.36471.48073.22162.08062.71332.71332.13562.1356
C31.48072.36472.72071.08663.78871.09391.09392.70122.7012
C42.36471.48072.72073.78871.08662.70122.70121.09391.0939
H52.08063.22161.08663.78874.84221.77881.77883.74443.7444
H63.22162.08063.78871.08664.84223.74443.74441.77881.7788
H72.13562.71331.09392.70121.77883.74441.77522.85972.2420
H82.13562.71331.09392.70121.77883.74441.77522.24202.8597
H92.71332.13562.70121.09393.74441.77882.85972.24201.7752
H102.71332.13562.70121.09393.74441.77882.24202.85971.7752

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 119.788 N1 C3 H5 107.276
N1 C3 H7 111.203 N1 C3 H8 111.203
N2 N1 C3 119.788 N2 C4 H6 107.276
N2 C4 H9 111.203 N2 C4 H10 111.203
H5 C3 H7 109.329 H5 C3 H8 109.329
H6 C4 H9 109.329 H6 C4 H10 109.329
H7 C3 H8 108.471 H9 C4 H10 108.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability