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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-188.778888
Energy at 298.15K 
HF Energy-188.084547
Nuclear repulsion energy122.125320
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=FULL/6-311G*
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 3217 3047 1.36      
2 A1 3069 2907 12.90      
3 A1 1580 1496 4.86      
4 A1 1507 1427 0.44      
5 A1 1444 1368 30.86      
6 A1 1116 1057 5.00      
7 A1 902 854 0.23      
8 A1 384 364 0.70      
9 A2 3156 2989 0.00      
10 A2 1519 1439 0.00      
11 A2 1096 1038 0.00      
12 A2 467 442 0.00      
13 A2 131i 124i 0.00      
14 B1 3152 2985 31.42      
15 B1 1548 1466 30.16      
16 B1 969 918 3.20      
17 B1 229 217 0.31      
18 B2 3216 3046 24.25      
19 B2 3069 2907 1.79      
20 B2 1501 1421 21.35      
21 B2 1429 1353 0.05      
22 B2 1198 1135 8.36      
23 B2 993 941 11.20      
24 B2 621 588 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 18626.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 17640.7 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=FULL/6-311G*
ABC
0.54287 0.22577 0.16966

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.627 -0.784
N2 0.000 -0.627 -0.784
C3 0.000 1.351 0.504
C4 0.000 -1.351 0.504
H5 0.000 2.413 0.272
H6 0.000 -2.413 0.272
H7 -0.888 1.109 1.096
H8 0.888 1.109 1.096
H9 0.888 -1.109 1.096
H10 -0.888 -1.109 1.096

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25461.47682.36002.07433.21812.13382.13382.70852.7085
N21.25462.36001.47683.21812.07432.70852.70852.13382.1338
C31.47682.36002.70111.08703.77021.09421.09422.68122.6812
C42.36001.47682.70113.77021.08702.68122.68121.09421.0942
H52.07433.21811.08703.77024.82521.77931.77933.72403.7240
H63.21812.07433.77021.08704.82523.72403.72401.77931.7793
H72.13382.70851.09422.68121.77933.72401.77622.84162.2181
H82.13382.70851.09422.68121.77933.72401.77622.21812.8416
H92.70852.13382.68121.09423.72401.77932.84162.21811.7762
H102.70852.13382.68121.09423.72401.77932.21812.84161.7762

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 119.323 N1 C3 H5 107.029
N1 C3 H7 111.317 N1 C3 H8 111.317
N2 N1 C3 119.323 N2 C4 H6 107.029
N2 C4 H9 111.317 N2 C4 H10 111.317
H5 C3 H7 109.318 H5 C3 H8 109.318
H6 C4 H9 109.318 H6 C4 H10 109.318
H7 C3 H8 108.506 H9 C4 H10 108.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability