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/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 MP4/TZVP
 hartrees
Energy at 0K-188.829821
Energy at 298.15K 
HF Energy-188.106143
Nuclear repulsion energy121.752600
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/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 3180 3062        
2 A1 3041 2928        
3 A1 1546 1489        
4 A1 1480 1425        
5 A1 1430 1377        
6 A1 1105 1064        
7 A1 866 834        
8 A1 377 363        
9 A2 3120 3004        
10 A2 1479 1424        
11 A2 1046 1007        
12 A2 449 432        
13 A2 161i 155i        
14 B1 3117 3001        
15 B1 1510 1454        
16 B1 954 919        
17 B1 219 211        
18 B2 3179 3061        
19 B2 3039 2926        
20 B2 1475 1420        
21 B2 1404 1352        
22 B2 1185 1141        
23 B2 954 918        
24 B2 602 579        

Unscaled Zero Point Vibrational Energy (zpe) 18296.6 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 17617.8 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/TZVP
ABC
0.53447 0.22562 0.16878

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.628 0.791
N2 0.000 -0.628 0.791
C3 0.000 1.351 -0.509
C4 0.000 -1.351 -0.509
H5 0.000 2.416 -0.285
H6 0.000 -2.416 -0.285
H7 0.889 1.103 -1.098
H8 -0.889 1.103 -1.098
H9 -0.889 -1.103 -1.098
H10 0.889 -1.103 -1.098

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25581.48802.36812.08693.22842.14102.14102.71182.7118
N21.25582.36811.48803.22842.08692.71182.71182.14102.1410
C31.48802.36812.70251.08793.77371.09491.09492.67582.6758
C42.36811.48802.70253.77371.08792.67582.67581.09491.0949
H52.08693.22841.08793.77374.83171.78181.78183.71923.7192
H63.22842.08693.77371.08794.83173.71923.71921.78181.7818
H72.14102.71181.09492.67581.78183.71921.77882.83362.2058
H82.14102.71181.09492.67581.78183.71921.77882.20582.8336
H92.71182.14102.67581.09493.71921.78182.83362.20581.7788
H102.71182.14102.67581.09493.71921.78182.20582.83361.7788

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 119.087 N1 C3 H5 107.207
N1 C3 H7 111.060 N1 C3 H8 111.060
N2 N1 C3 119.087 N2 C4 H6 107.207
N2 C4 H9 111.060 N2 C4 H10 111.060
H5 C3 H7 109.426 H5 C3 H8 109.426
H6 C4 H9 109.426 H6 C4 H10 109.426
H7 C3 H8 108.635 H9 C4 H10 108.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability