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: MP4=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 MP4=FULL/3-21G
 hartrees
Energy at 0K-187.445638
Energy at 298.15K-187.452864
HF Energy-186.968808
Nuclear repulsion energy118.176832
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 MP4=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 3153 3086        
2 A1 3025 2960        
3 A1 1547 1514        
4 A1 1445 1415        
5 A1 1268 1242        
6 A1 1059 1036        
7 A1 732 717        
8 A1 353 346        
9 A2 3092 3027        
10 A2 1556 1523        
11 A2 1079 1056        
12 A2 431 422        
13 A2 95 93        
14 B1 3093 3027        
15 B1 1578 1544        
16 B1 954 933        
17 B1 195 191        
18 B2 3151 3084        
19 B2 3021 2957        
20 B2 1537 1504        
21 B2 1413 1383        
22 B2 1160 1135        
23 B2 797 780        
24 B2 560 549        

Unscaled Zero Point Vibrational Energy (zpe) 18147.2 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 17762.4 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 MP4=FULL/3-21G
ABC
0.49636 0.21268 0.15794

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.649 0.823
N2 0.000 -0.649 0.823
C3 0.000 1.396 -0.538
C4 0.000 -1.396 -0.538
H5 0.000 2.462 -0.297
H6 0.000 -2.462 -0.297
H7 0.897 1.138 -1.119
H8 -0.897 1.138 -1.119
H9 -0.897 -1.138 -1.119
H10 0.897 -1.138 -1.119

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.29841.55272.45692.13143.30712.19462.19462.78752.7875
N21.29842.45691.55273.30712.13142.78752.78752.19462.1946
C31.55272.45692.79221.09293.86581.09981.09982.74992.7499
C42.45691.55272.79223.86581.09292.74992.74991.09981.0998
H52.13143.30711.09293.86584.92451.79861.79863.79983.7998
H63.30712.13143.86581.09294.92453.79983.79981.79861.7986
H72.19462.78751.09982.74991.79863.79981.79442.89752.2751
H82.19462.78751.09982.74991.79863.79981.79442.27512.8975
H92.78752.19462.74991.09983.79981.79862.89752.27511.7944
H102.78752.19462.74991.09983.79981.79862.27512.89751.7944

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 118.754 N1 C3 H5 106.035
N1 C3 H7 110.499 N1 C3 H8 110.499
N2 N1 C3 118.754 N2 C4 H6 106.035
N2 C4 H9 110.499 N2 C4 H10 110.499
H5 C3 H7 110.223 H5 C3 H8 110.223
H6 C4 H9 110.223 H6 C4 H10 110.223
H7 C3 H8 109.327 H9 C4 H10 109.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability