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: B2PLYP=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-189.145954
Energy at 298.15K 
HF Energy-188.907894
Nuclear repulsion energy122.314259
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/TZVP
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 3182 3037 0.87      
2 A1 3045 2906 15.93      
3 A1 1613 1539 13.00      
4 A1 1487 1418 0.80      
5 A1 1426 1360 18.66      
6 A1 1107 1057 5.33      
7 A1 867 828 0.05      
8 A1 370 353 0.64      
9 A2 3117 2974 0.00      
10 A2 1491 1423 0.00      
11 A2 1075 1026 0.00      
12 A2 472 450 0.00      
13 A2 89i 85i 0.00      
14 B1 3112 2970 34.57      
15 B1 1517 1448 25.50      
16 B1 954 911 5.82      
17 B1 192 183 0.24      
18 B2 3181 3036 29.40      
19 B2 3044 2904 2.25      
20 B2 1477 1409 13.78      
21 B2 1404 1339 2.57      
22 B2 1186 1131 13.91      
23 B2 949 905 13.11      
24 B2 621 593 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 18399.4 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 17556.7 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/TZVP
ABC
0.54527 0.22543 0.16963

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.621 -0.782
N2 0.000 -0.621 -0.782
C3 0.000 1.355 0.502
C4 0.000 -1.355 0.502
H5 0.000 2.414 0.270
H6 0.000 -2.414 0.270
H7 -0.885 1.116 1.095
H8 0.885 1.116 1.095
H9 0.885 -1.116 1.095
H10 -0.885 -1.116 1.095

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24111.47952.35642.07963.21222.13402.13402.70622.7062
N21.24112.35641.47953.21222.07962.70622.70622.13402.1340
C31.47952.35642.71001.08473.77671.09221.09222.69082.6908
C42.35641.47952.71003.77671.08472.69082.69081.09221.0922
H52.07963.21221.08473.77674.82901.77531.77533.73213.7321
H63.21222.07963.77671.08474.82903.73213.73211.77531.7753
H72.13402.70621.09222.69081.77533.73211.77072.84882.2316
H82.13402.70621.09222.69081.77533.73211.77072.23162.8488
H92.70622.13402.69081.09223.73211.77532.84882.23161.7707
H102.70622.13402.69081.09223.73211.77532.23162.84881.7707

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 119.763 N1 C3 H5 107.392
N1 C3 H7 111.264 N1 C3 H8 111.264
N2 N1 C3 119.763 N2 C4 H6 107.392
N2 C4 H9 111.264 N2 C4 H10 111.264
H5 C3 H7 109.286 H5 C3 H8 109.286
H6 C4 H9 109.286 H6 C4 H10 109.286
H7 C3 H8 108.319 H9 C4 H10 108.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability