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

using model chemistry: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-188.805417
Energy at 298.15K-188.812842
HF Energy-188.114397
Nuclear repulsion energy119.762665
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/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 Ag 3148 3003 0.00      
2 Ag 3052 2912 0.00      
3 Ag 1687 1610 0.00      
4 Ag 1499 1430 0.00      
5 Ag 1441 1375 0.00      
6 Ag 1238 1181 0.00      
7 Ag 955 912 0.00      
8 Ag 607 579 0.00      
9 Au 3138 2994 35.31      
10 Au 1500 1432 12.39      
11 Au 1154 1101 4.18      
12 Au 292 278 5.34      
13 Au 148 142 1.48      
14 Bg 3138 2994 0.00      
15 Bg 1500 1431 0.00      
16 Bg 1060 1011 0.00      
17 Bg 212 202 0.00      
18 Bu 3147 3003 33.51      
19 Bu 3051 2911 48.36      
20 Bu 1504 1435 22.85      
21 Bu 1442 1375 1.82      
22 Bu 1157 1104 3.03      
23 Bu 1055 1007 5.63      
24 Bu 359 343 12.19      

Unscaled Zero Point Vibrational Energy (zpe) 18742.9 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 17882.6 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/6-311G**
ABC
1.37883 0.14829 0.14097

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.376 0.495 0.000
N2 -0.376 -0.495 0.000
C3 -0.376 1.758 0.000
C4 0.376 -1.758 0.000
H5 -1.457 1.582 0.000
H6 1.457 -1.582 0.000
H7 -0.075 2.328 0.886
H8 -0.075 2.328 -0.886
H9 0.075 -2.328 0.886
H10 0.075 -2.328 -0.886

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24261.47042.25282.13142.34142.08512.08512.97332.9733
N21.24262.25281.47042.34142.13142.97332.97332.08512.0851
C31.47042.25283.59591.09533.81031.09531.09534.20504.2050
C42.25281.47043.59593.81031.09534.20504.20501.09531.0953
H52.13142.34141.09533.81034.30181.80311.80314.29164.2916
H62.34142.13143.81031.09534.30184.29164.29161.80311.8031
H72.08512.97331.09534.20501.80314.29161.77174.65764.9832
H82.08512.97331.09534.20501.80314.29161.77174.98324.6576
H92.97332.08514.20501.09534.29161.80314.65764.98321.7717
H102.97332.08514.20501.09534.29161.80314.98324.65761.7717

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 112.003 N1 C3 H5 111.511
N1 C3 H7 107.826 N1 C3 H8 107.826
N2 N1 C3 112.003 N2 C4 H6 111.511
N2 C4 H9 107.826 N2 C4 H10 107.826
H5 C3 H7 110.790 H5 C3 H8 110.790
H6 C4 H9 110.790 H6 C4 H10 110.790
H7 C3 H8 107.952 H9 C4 H10 107.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability