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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-188.335017
Energy at 298.15K 
HF Energy-187.945179
Nuclear repulsion energy120.501266
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 CISD/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 3239 3037 1.99      
2 A1 3095 2902 14.18      
3 A1 1682 1577 5.82      
4 A1 1563 1466 0.31      
5 A1 1503 1409 21.16      
6 A1 1151 1079 6.60      
7 A1 868 814 0.07      
8 A1 359 337 0.54      
9 A2 3163 2966 0.00      
10 A2 1574 1476 0.00      
11 A2 1153 1081 0.00      
12 A2 485 454 0.00      
13 A2 72i 68i 0.00      
14 B1 3163 2966 42.54      
15 B1 1594 1495 28.29      
16 B1 1020 956 4.99      
17 B1 172 161 0.50      
18 B2 3237 3035 28.73      
19 B2 3089 2896 2.14      
20 B2 1553 1457 14.65      
21 B2 1488 1395 1.80      
22 B2 1231 1154 13.92      
23 B2 936 877 8.11      
24 B2 642 602 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 18941.5 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 17763.4 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 CISD/6-31G
ABC
0.53986 0.21408 0.16276

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.628 -0.784
N2 0.000 -0.628 -0.784
C3 0.000 1.397 0.507
C4 0.000 -1.397 0.507
H5 0.000 2.451 0.238
H6 0.000 -2.451 0.238
H7 -0.891 1.174 1.105
H8 0.891 1.174 1.105
H9 0.891 -1.174 1.105
H10 -0.891 -1.174 1.105

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25511.50332.40162.09073.24402.15892.15892.75802.7580
N21.25512.40161.50333.24402.09072.75802.75802.15892.1589
C31.50332.40162.79451.08753.85771.09601.09602.78572.7857
C42.40161.50332.79453.85771.08752.78572.78571.09601.0960
H52.09073.24401.08753.85774.90211.78231.78233.83173.8317
H63.24402.09073.85771.08754.90213.83173.83171.78231.7823
H72.15892.75801.09602.78571.78233.83171.78192.94682.3470
H82.15892.75801.09602.78571.78233.83171.78192.34702.9468
H92.75802.15892.78571.09603.83171.78232.94682.34701.7819
H102.75802.15892.78571.09603.83171.78232.34702.94681.7819

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 120.797 N1 C3 H5 106.497
N1 C3 H7 111.345 N1 C3 H8 111.345
N2 N1 C3 120.797 N2 C4 H6 106.497
N2 C4 H9 111.345 N2 C4 H10 111.345
H5 C3 H7 109.423 H5 C3 H8 109.423
H6 C4 H9 109.423 H6 C4 H10 109.423
H7 C3 H8 108.764 H9 C4 H10 108.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability