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

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-188.332511
Energy at 298.15K 
HF Energy-187.945360
Nuclear repulsion energy120.595298
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 CID/6-31G
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 3242 3032 1.92      
2 A1 3098 2897 13.89      
3 A1 1693 1583 5.72      
4 A1 1564 1463 0.32      
5 A1 1505 1408 21.44      
6 A1 1152 1078 6.68      
7 A1 875 818 0.07      
8 A1 361 337 0.52      
9 A2 3167 2961 0.00      
10 A2 1575 1472 0.00      
11 A2 1154 1080 0.00      
12 A2 486 454 0.00      
13 A2 73i 68i 0.00      
14 B1 3166 2961 42.00      
15 B1 1595 1492 28.62      
16 B1 1021 955 5.03      
17 B1 173 162 0.51      
18 B2 3240 3030 28.46      
19 B2 3092 2892 1.77      
20 B2 1554 1454 15.09      
21 B2 1491 1394 1.34      
22 B2 1234 1154 12.20      
23 B2 943 882 7.38      
24 B2 645 603 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 18976.4 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 17746.7 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 CID/6-31G
ABC
0.54075 0.21446 0.16306

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

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 1.396 0.506
C4 0.000 -1.396 0.506
H5 0.000 2.450 0.238
H6 0.000 -2.450 0.238
H7 -0.891 1.173 1.105
H8 0.891 1.173 1.105
H9 0.891 -1.173 1.105
H10 -0.891 -1.173 1.105

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25401.50172.39912.08933.24172.15782.15782.75632.7563
N21.25402.39911.50173.24172.08932.75632.75632.15782.1578
C31.50172.39912.79161.08743.85471.09591.09592.78362.7836
C42.39911.50172.79163.85471.08742.78362.78361.09591.0959
H52.08933.24171.08743.85474.89911.78191.78193.82953.8295
H63.24172.08933.85471.08744.89913.82953.82951.78191.7819
H72.15782.75631.09592.78361.78193.82951.78162.94522.3453
H82.15782.75631.09592.78361.78193.82951.78162.34532.9452
H92.75632.15782.78361.09593.82951.78192.94522.34531.7816
H102.75632.15782.78361.09593.82951.78192.34532.94521.7816

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 120.795 N1 C3 H5 106.502
N1 C3 H7 111.382 N1 C3 H8 111.382
N2 N1 C3 120.795 N2 C4 H6 106.502
N2 C4 H9 111.382 N2 C4 H10 111.382
H5 C3 H7 109.394 H5 C3 H8 109.394
H6 C4 H9 109.394 H6 C4 H10 109.394
H7 C3 H8 108.742 H9 C4 H10 108.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability