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

using model chemistry: MP4/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-188.945331
Energy at 298.15K-188.952742
HF Energy-188.114845
Nuclear repulsion energy122.131764
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/cc-pVTZ
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 3161 3064        
2 A1 3025 2932        
3 A1 1545 1497        
4 A1 1474 1429        
5 A1 1400 1357        
6 A1 1090 1057        
7 A1 877 850        
8 A1 379 367        
9 A2 3104 3008        
10 A2 1490 1445        
11 A2 1079 1045        
12 A2 461 446        
13 A2 61 59        
14 B1 3099 3003        
15 B1 1516 1469        
16 B1 944 914        
17 B1 231 224        
18 B2 3160 3062        
19 B2 3026 2932        
20 B2 1466 1421        
21 B2 1381 1338        
22 B2 1174 1138        
23 B2 963 933        
24 B2 611 592        

Unscaled Zero Point Vibrational Energy (zpe) 18356.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 17791.0 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/cc-pVTZ
ABC
0.53551 0.22819 0.17026

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.627 0.791
N2 0.000 -0.627 0.791
C3 0.000 1.342 -0.508
C4 0.000 -1.342 -0.508
H5 0.000 2.407 -0.294
H6 0.000 -2.407 -0.294
H7 0.887 1.088 -1.096
H8 -0.887 1.088 -1.096
H9 -0.887 -1.088 -1.096
H10 0.887 -1.088 -1.096

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25471.48262.35922.08473.22292.13512.13512.70002.7000
N21.25472.35921.48263.22292.08472.70002.70002.13512.1351
C31.48262.35922.68401.08673.75561.09371.09372.65312.6531
C42.35921.48262.68403.75561.08672.65312.65311.09371.0937
H52.08473.22291.08673.75564.81491.78021.78023.69473.6947
H63.22292.08473.75561.08674.81493.69473.69471.78021.7802
H72.13512.70001.09372.65311.78023.69471.77402.80822.1769
H82.13512.70001.09372.65311.78023.69471.77402.17692.8082
H92.70002.13512.65311.09373.69471.78022.80822.17691.7740
H102.70002.13512.65311.09373.69471.78022.17692.80821.7740

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 118.817 N1 C3 H5 107.461
N1 C3 H7 111.032 N1 C3 H8 111.032
N2 N1 C3 118.817 N2 C4 H6 107.461
N2 C4 H9 111.032 N2 C4 H10 111.032
H5 C3 H7 109.456 H5 C3 H8 109.456
H6 C4 H9 109.456 H6 C4 H10 109.456
H7 C3 H8 108.385 H9 C4 H10 108.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability