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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-34.069538
Energy at 298.15K 
HF Energy-33.648140
Nuclear repulsion energy66.916085
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 MP2/CEP-121G
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 3140 3065 2.84      
2 A1 2960 2889 26.17      
3 A1 1504 1468 0.03      
4 A1 1452 1417 9.32      
5 A1 1339 1307 13.45      
6 A1 1083 1057 8.01      
7 A1 800 781 0.29      
8 A1 340 331 0.71      
9 A2 3062 2988 0.00      
10 A2 1492 1456 0.00      
11 A2 1055 1030 0.00      
12 A2 437 427 0.00      
13 A2 165i 161i 0.00      
14 B1 3061 2987 60.52      
15 B1 1519 1482 25.85      
16 B1 949 927 8.97      
17 B1 185 180 0.58      
18 B2 3138 3063 37.16      
19 B2 2957 2886 3.04      
20 B2 1484 1448 15.19      
21 B2 1421 1387 0.54      
22 B2 1168 1140 3.18      
23 B2 879 858 7.25      
24 B2 572 559 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 17915.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 17485.3 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 MP2/CEP-121G
ABC
0.50838 0.20709 0.15605

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.660 0.811
N2 0.000 -0.660 0.811
C3 0.000 1.415 -0.528
C4 0.000 -1.415 -0.528
H5 0.000 2.479 -0.270
H6 0.000 -2.479 -0.270
H7 0.900 1.171 -1.121
H8 -0.900 1.171 -1.121
H9 -0.900 -1.171 -1.121
H10 0.900 -1.171 -1.121

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.32011.53692.46912.11603.32002.19162.19162.80982.8098
N21.32012.46911.53693.32002.11602.80982.80982.19162.1916
C31.53692.46912.82901.09513.90191.10491.10492.80132.8013
C42.46911.53692.82903.90191.09512.80132.80131.10491.1049
H52.11603.32001.09513.90194.95771.80091.80093.85433.8543
H63.32002.11603.90191.09514.95773.85433.85431.80091.8009
H72.19162.80981.10492.80131.80093.85431.80032.95422.3423
H82.19162.80981.10492.80131.80093.85431.80032.34232.9542
H92.80982.19162.80131.10493.85431.80092.95422.34231.8003
H102.80982.19162.80131.10493.85431.80092.34232.95421.8003

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 119.400 N1 C3 H5 105.798
N1 C3 H7 111.055 N1 C3 H8 111.055
N2 N1 C3 119.400 N2 C4 H6 105.798
N2 C4 H9 111.055 N2 C4 H10 111.055
H5 C3 H7 109.892 H5 C3 H8 109.892
H6 C4 H9 109.892 H6 C4 H10 109.892
H7 C3 H8 109.107 H9 C4 H10 109.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability