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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-188.696195
Energy at 298.15K 
HF Energy-188.044507
Nuclear repulsion energy121.339356
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 QCISD(T)/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 3173 3044        
2 A1 3044 2920        
3 A1 1609 1544        
4 A1 1513 1452        
5 A1 1443 1384        
6 A1 1113 1067        
7 A1 882 846        
8 A1 382 367        
9 A2 3118 2991        
10 A2 1522 1460        
11 A2 1095 1050        
12 A2 461 442        
13 A2 44i 42i        
14 B1 3117 2990        
15 B1 1550 1487        
16 B1 969 929        
17 B1 221 212        
18 B2 3172 3043        
19 B2 3041 2917        
20 B2 1503 1442        
21 B2 1422 1364        
22 B2 1196 1147        
23 B2 970 930        
24 B2 616 591        

Unscaled Zero Point Vibrational Energy (zpe) 18543.7 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 17788.9 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 QCISD(T)/6-31G*
ABC
0.53535 0.22271 0.16732

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.630 -0.789
N2 0.000 -0.630 -0.789
C3 0.000 1.361 0.508
C4 0.000 -1.361 0.508
H5 0.000 2.428 0.273
H6 0.000 -2.428 0.273
H7 -0.893 1.118 1.101
H8 0.893 1.118 1.101
H9 0.893 -1.118 1.101
H10 -0.893 -1.118 1.101

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25961.48932.37622.08893.23752.14742.14742.72562.7256
N21.25962.37621.48933.23752.08892.72562.72562.14742.1474
C31.48932.37622.72151.09323.79641.09941.09942.70102.7010
C42.37621.48932.72153.79641.09322.70102.70101.09941.0994
H52.08893.23751.09323.79644.85681.78901.78903.75003.7500
H63.23752.08893.79641.09324.85683.75003.75001.78901.7890
H72.14742.72561.09942.70101.78903.75001.78642.86242.2365
H82.14742.72561.09942.70101.78903.75001.78642.23652.8624
H92.72562.14742.70101.09943.75001.78902.86242.23651.7864
H102.72562.14742.70101.09943.75001.78902.23652.86241.7864

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 119.394 N1 C3 H5 106.968
N1 C3 H7 111.215 N1 C3 H8 111.215
N2 N1 C3 119.394 N2 C4 H6 106.968
N2 C4 H9 111.215 N2 C4 H10 111.215
H5 C3 H7 109.363 H5 C3 H8 109.363
H6 C4 H9 109.363 H6 C4 H10 109.363
H7 C3 H8 108.681 H9 C4 H10 108.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability