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/3-21G

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/3-21G
 hartrees
Energy at 0K-187.925729
Energy at 298.15K-187.933037
HF Energy-187.780257
Nuclear repulsion energy119.581465
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/3-21G
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 3201 3048 1.89      
2 A1 3069 2921 7.74      
3 A1 1556 1482 0.00      
4 A1 1466 1396 8.35      
5 A1 1362 1296 20.59      
6 A1 1085 1033 11.14      
7 A1 766 729 1.24      
8 A1 358 340 0.73      
9 A2 3136 2985 0.00      
10 A2 1566 1491 0.00      
11 A2 1097 1044 0.00      
12 A2 448 427 0.00      
13 A2 107 102 0.00      
14 B1 3133 2983 31.03      
15 B1 1588 1512 28.37      
16 B1 959 913 0.37      
17 B1 186 177 0.03      
18 B2 3200 3046 25.18      
19 B2 3066 2919 0.47      
20 B2 1544 1470 15.44      
21 B2 1424 1356 1.94      
22 B2 1172 1116 10.20      
23 B2 819 780 20.93      
24 B2 587 559 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18447.7 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 17562.2 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 B2PLYP=FULL/3-21G
ABC
0.51125 0.21710 0.16174

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.639 0.810
N2 0.000 -0.639 0.810
C3 0.000 1.382 -0.527
C4 0.000 -1.382 -0.527
H5 0.000 2.443 -0.288
H6 0.000 -2.443 -0.288
H7 0.891 1.130 -1.111
H8 -0.891 1.130 -1.111
H9 -0.891 -1.130 -1.111
H10 0.891 -1.130 -1.111

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.27731.53042.42342.11243.27152.17372.17372.75892.7589
N21.27732.42341.53043.27152.11242.75892.75892.17372.1737
C31.53042.42342.76451.08703.83241.09431.09432.72852.7285
C42.42341.53042.76453.83241.08702.72852.72851.09431.0943
H52.11243.27151.08703.83244.88551.78691.78693.77273.7727
H63.27152.11243.83241.08704.88553.77273.77271.78691.7869
H72.17372.75891.09432.72851.78693.77271.78162.87762.2598
H82.17372.75891.09432.72851.78693.77271.78162.25982.8776
H92.75892.17372.72851.09433.77271.78692.87762.25981.7816
H102.75892.17372.72851.09433.77271.78692.25982.87761.7816

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 119.070 N1 C3 H5 106.385
N1 C3 H7 110.726 N1 C3 H8 110.726
N2 N1 C3 119.070 N2 C4 H6 106.385
N2 C4 H9 110.726 N2 C4 H10 110.726
H5 C3 H7 110.001 H5 C3 H8 110.001
H6 C4 H9 110.001 H6 C4 H10 110.001
H7 C3 H8 108.982 H9 C4 H10 108.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability