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

using model chemistry: QCISD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-188.806562
Energy at 298.15K-188.813887
HF Energy-188.092551
Nuclear repulsion energy118.704002
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)/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3119 3049        
2 Ag 3017 2950        
3 Ag 1602 1566        
4 Ag 1455 1423        
5 Ag 1391 1360        
6 Ag 1201 1174        
7 Ag 923 903        
8 Ag 590 577        
9 Au 3111 3042        
10 Au 1457 1425        
11 Au 1121 1097        
12 Au 281 275        
13 Au 142 139        
14 Bg 3111 3042        
15 Bg 1457 1424        
16 Bg 1028 1005        
17 Bg 195 190        
18 Bu 3118 3049        
19 Bu 3016 2949        
20 Bu 1462 1429        
21 Bu 1393 1362        
22 Bu 1122 1097        
23 Bu 1023 1001        
24 Bu 352 344        

Unscaled Zero Point Vibrational Energy (zpe) 18342.4 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 17935.2 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)/aug-cc-pVDZ
ABC
1.34871 0.14594 0.13866

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.381 0.502 0.000
N2 -0.381 -0.502 0.000
C3 -0.381 1.772 0.000
C4 0.381 -1.772 0.000
H5 -1.471 1.593 0.000
H6 1.471 -1.593 0.000
H7 -0.076 2.345 0.893
H8 -0.076 2.345 -0.893
H9 0.076 -2.345 0.893
H10 0.076 -2.345 -0.893

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25931.48082.27312.14942.36112.09912.09912.99932.9993
N21.25932.27311.48082.36112.14942.99932.99932.09912.0991
C31.48082.27313.62401.10503.84021.10461.10464.23744.2374
C42.27311.48083.62403.84021.10504.23744.23741.10461.1046
H52.14942.36111.10503.84024.33631.81981.81984.32424.3242
H62.36112.14943.84021.10504.33634.32424.32421.81981.8198
H72.09912.99931.10464.23741.81984.32421.78634.69335.0218
H82.09912.99931.10464.23741.81984.32421.78635.02184.6933
H92.99932.09914.23741.10464.32421.81984.69335.02181.7863
H102.99932.09914.23741.10464.32421.81985.02184.69331.7863

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 111.854 N1 C3 H5 111.629
N1 C3 H7 107.675 N1 C3 H8 107.675
N2 N1 C3 111.854 N2 C4 H6 111.629
N2 C4 H9 107.675 N2 C4 H10 107.675
H5 C3 H7 110.892 H5 C3 H8 110.892
H6 C4 H9 110.892 H6 C4 H10 110.892
H7 C3 H8 107.915 H9 C4 H10 107.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability