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

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-188.645293
Energy at 298.15K 
HF Energy-188.087568
Nuclear repulsion energy123.004169
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/6-311G*
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 3256 3013 2.39      
2 A1 3130 2896 17.26      
3 A1 1796 1662 10.19      
4 A1 1555 1439 0.25      
5 A1 1499 1387 18.98      
6 A1 1162 1075 3.37      
7 A1 948 877 1.88      
8 A1 391 362 0.51      
9 A2 3200 2961 0.00      
10 A2 1562 1445 0.00      
11 A2 1149 1063 0.00      
12 A2 490 454 0.00      
13 A2 118i 110i 0.00      
14 B1 3201 2962 43.75      
15 B1 1588 1470 26.80      
16 B1 1016 941 4.40      
17 B1 224 207 0.58      
18 B2 3254 3011 35.52      
19 B2 3125 2891 4.27      
20 B2 1542 1427 17.19      
21 B2 1479 1369 2.44      
22 B2 1242 1149 18.98      
23 B2 1046 968 6.31      
24 B2 652 604 0.88      

Unscaled Zero Point Vibrational Energy (zpe) 19194.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 17760.3 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/6-311G*
ABC
0.55322 0.22738 0.17149

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.614 -0.775
N2 0.000 -0.614 -0.775
C3 0.000 1.349 0.498
C4 0.000 -1.349 0.498
H5 0.000 2.406 0.258
H6 0.000 -2.406 0.258
H7 -0.885 1.119 1.091
H8 0.885 1.119 1.091
H9 0.885 -1.119 1.091
H10 -0.885 -1.119 1.091

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.22841.47042.34042.06833.19192.12612.12612.69622.6962
N21.22842.34041.47043.19192.06832.69622.69622.12612.1261
C31.47042.34042.69891.08313.76291.08961.08962.68832.6883
C42.34041.47042.69893.76291.08312.68832.68831.08961.0896
H52.06833.19191.08313.76294.81151.76971.76973.72823.7282
H63.19192.06833.76291.08314.81153.72823.72821.76971.7697
H72.12612.69621.08962.68831.76973.72821.76922.85282.2379
H82.12612.69621.08962.68831.76973.72821.76922.23792.8528
H92.69622.12612.68831.08963.72821.76972.85282.23791.7692
H102.69622.12612.68831.08963.72821.76972.23792.85281.7692

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 120.003 N1 C3 H5 107.216
N1 C3 H7 111.434 N1 C3 H8 111.434
N2 N1 C3 120.003 N2 C4 H6 107.216
N2 C4 H9 111.434 N2 C4 H10 111.434
H5 C3 H7 109.072 H5 C3 H8 109.072
H6 C4 H9 109.072 H6 C4 H10 109.072
H7 C3 H8 108.561 H9 C4 H10 108.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability