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

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-188.784023
Energy at 298.15K-188.791480
HF Energy-188.068611
Nuclear repulsion energy122.353295
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 MP2/6-31G(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 3232 3052 0.32      
2 A1 3090 2918 7.31      
3 A1 1569 1482 3.92      
4 A1 1497 1414 0.78      
5 A1 1423 1344 20.30      
6 A1 1109 1047 3.82      
7 A1 905 855 0.28      
8 A1 384 362 0.66      
9 A2 3182 3006 0.00      
10 A2 1511 1427 0.00      
11 A2 1095 1035 0.00      
12 A2 468 442 0.00      
13 A2 63 59 0.00      
14 B1 3176 3000 16.92      
15 B1 1540 1454 21.98      
16 B1 955 902 2.27      
17 B1 240 227 0.14      
18 B2 3231 3052 20.38      
19 B2 3091 2920 0.68      
20 B2 1489 1406 11.98      
21 B2 1405 1327 1.12      
22 B2 1192 1125 9.56      
23 B2 991 936 10.26      
24 B2 621 587 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 18728.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 17689.1 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 MP2/6-31G(2df,p)
ABC
0.54088 0.22825 0.17081

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.628 -0.786
N2 0.000 -0.628 -0.786
C3 0.000 1.341 0.505
C4 0.000 -1.341 0.505
H5 0.000 2.407 0.289
H6 0.000 -2.407 0.289
H7 -0.886 1.092 1.094
H8 0.886 1.092 1.094
H9 0.886 -1.092 1.094
H10 -0.886 -1.092 1.094

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25531.47502.35442.07843.21902.12992.12992.69772.6977
N21.25532.35441.47503.21902.07842.69772.69772.12992.1299
C31.47502.35442.68251.08703.75401.09321.09322.65572.6557
C42.35441.47502.68253.75401.08702.65572.65571.09321.0932
H52.07843.21901.08703.75404.81311.77851.77853.69773.6977
H63.21902.07843.75401.08704.81313.69773.69771.77851.7785
H72.12992.69771.09322.65571.77853.69771.77242.81242.1836
H82.12992.69771.09322.65571.77853.69771.77242.18362.8124
H92.69772.12992.65571.09323.69771.77852.81242.18361.7724
H102.69772.12992.65571.09323.69771.77852.18362.81241.7724

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 118.935 N1 C3 H5 107.472
N1 C3 H7 111.195 N1 C3 H8 111.195
N2 N1 C3 118.935 N2 C4 H6 107.472
N2 C4 H9 111.195 N2 C4 H10 111.195
H5 C3 H7 109.318 H5 C3 H8 109.318
H6 C4 H9 109.318 H6 C4 H10 109.318
H7 C3 H8 108.314 H9 C4 H10 108.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability