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

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-188.891946
Energy at 298.15K-188.899453
HF Energy-188.118509
Nuclear repulsion energy122.610009
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/aug-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 3200 3050 0.09      
2 A1 3053 2910 12.37      
3 A1 1548 1475 4.52      
4 A1 1484 1414 0.41      
5 A1 1407 1341 17.08      
6 A1 1098 1046 3.61      
7 A1 898 855 0.19      
8 A1 384 366 0.74      
9 A2 3142 2994 0.00      
10 A2 1503 1432 0.00      
11 A2 1090 1039 0.00      
12 A2 465 443 0.00      
13 A2 88 84 0.00      
14 B1 3134 2986 20.47      
15 B1 1529 1457 24.78      
16 B1 949 905 5.97      
17 B1 240 228 0.41      
18 B2 3200 3049 21.10      
19 B2 3057 2913 1.16      
20 B2 1479 1409 13.98      
21 B2 1391 1325 0.48      
22 B2 1182 1127 8.21      
23 B2 986 940 6.85      
24 B2 619 590 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 18562.1 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 17687.8 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 MP2/aug-cc-pVTZ
ABC
0.54163 0.22979 0.17173

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.627 0.786
N2 0.000 -0.627 0.786
C3 0.000 1.337 -0.505
C4 0.000 -1.337 -0.505
H5 0.000 2.400 -0.292
H6 0.000 -2.400 -0.292
H7 0.885 1.081 -1.090
H8 -0.885 1.081 -1.090
H9 -0.885 -1.081 -1.090
H10 0.885 -1.081 -1.090

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25341.47312.34962.07533.21302.12382.12382.68732.6873
N21.25342.34961.47313.21302.07532.68732.68732.12382.1238
C31.47312.34962.67321.08453.74271.09171.09172.64072.6407
C42.34961.47312.67323.74271.08452.64072.64071.09171.0917
H52.07533.21301.08453.74274.80001.77761.77763.67973.6797
H63.21302.07533.74271.08454.80003.67973.67971.77761.7776
H72.12382.68731.09172.64071.77763.67971.77092.79522.1626
H82.12382.68731.09172.64071.77763.67971.77092.16262.7952
H92.68732.12382.64071.09173.67971.77762.79522.16261.7709
H102.68732.12382.64071.09173.67971.77762.16262.79521.7709

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 118.810 N1 C3 H5 107.506
N1 C3 H7 110.927 N1 C3 H8 110.927
N2 N1 C3 118.810 N2 C4 H6 107.506
N2 C4 H9 110.927 N2 C4 H10 110.927
H5 C3 H7 109.536 H5 C3 H8 109.536
H6 C4 H9 109.536 H6 C4 H10 109.536
H7 C3 H8 108.395 H9 C4 H10 108.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability