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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-189.107044
Energy at 298.15K-189.114516
HF Energy-188.862121
Nuclear repulsion energy122.373480
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/6-31G(2df,p)
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 3188 3188 0.87      
2 A1 3057 3057 11.18      
3 A1 1630 1630 8.15      
4 A1 1493 1493 0.30      
5 A1 1417 1417 17.26      
6 A1 1108 1108 3.62      
7 A1 885 885 0.17      
8 A1 375 375 0.72      
9 A2 3133 3133 0.00      
10 A2 1504 1504 0.00      
11 A2 1103 1103 0.00      
12 A2 478 478 0.00      
13 A2 95 95 0.00      
14 B1 3128 3128 26.46      
15 B1 1529 1529 18.93      
16 B1 954 954 2.22      
17 B1 212 212 0.09      
18 B2 3187 3187 30.00      
19 B2 3056 3056 1.70      
20 B2 1484 1484 9.68      
21 B2 1400 1400 3.05      
22 B2 1191 1191 17.08      
23 B2 965 965 14.69      
24 B2 630 630 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 18601.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18601.2 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/6-31G(2df,p)
ABC
0.54495 0.22635 0.17013

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.622 -0.783
N2 0.000 -0.622 -0.783
C3 0.000 1.351 0.502
C4 0.000 -1.351 0.502
H5 0.000 2.414 0.276
H6 0.000 -2.414 0.276
H7 -0.886 1.108 1.095
H8 0.886 1.108 1.095
H9 0.886 -1.108 1.095
H10 -0.886 -1.108 1.095

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24371.47682.35392.08193.21552.13242.13242.70222.7022
N21.24372.35391.47683.21552.08192.70222.70222.13242.1324
C31.47682.35392.70151.08713.77181.09361.09362.67962.6796
C42.35391.47682.70153.77181.08712.67962.67961.09361.0936
H52.08193.21551.08713.77184.82861.77841.77843.72273.7227
H63.21552.08193.77181.08714.82863.72273.72271.77841.7784
H72.13242.70221.09362.67961.77843.72271.77142.83632.2151
H82.13242.70221.09362.67961.77843.72271.77142.21512.8363
H92.70222.13242.67961.09363.72271.77842.83632.21511.7714
H102.70222.13242.67961.09363.72271.77842.21512.83631.7714

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 119.577 N1 C3 H5 107.614
N1 C3 H7 111.242 N1 C3 H8 111.242
N2 N1 C3 119.577 N2 C4 H6 107.614
N2 C4 H9 111.242 N2 C4 H10 111.242
H5 C3 H7 109.274 H5 C3 H8 109.274
H6 C4 H9 109.274 H6 C4 H10 109.274
H7 C3 H8 108.168 H9 C4 H10 108.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability