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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CBS-Q
 hartrees
Energy at 0K-188.934968
Energy at 298.15K-188.928853
HF Energy-188.068397
Nuclear repulsion energy121.139416
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 CBS-Q
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 3290 3290 0.00      
2 Ag 3194 3194 0.00      
3 Ag 1954 1954 0.00      
4 Ag 1615 1615 0.00      
5 Ag 1565 1565 0.00      
6 Ag 1349 1349 0.00      
7 Ag 1029 1029 0.00      
8 Ag 642 642 0.00      
9 Au 3269 3269 55.82      
10 Au 1614 1614 10.08      
11 Au 1252 1252 2.91      
12 Au 317 317 7.41      
13 Au 169 169 1.47      
14 Bg 3269 3269 0.00      
15 Bg 1613 1613 0.00      
16 Bg 1149 1149 0.00      
17 Bg 230 230 0.00      
18 Bu 3289 3289 48.90      
19 Bu 3192 3192 66.34      
20 Bu 1620 1620 19.91      
21 Bu 1560 1560 5.44      
22 Bu 1255 1255 2.33      
23 Bu 1137 1137 9.51      
24 Bu 377 377 15.23      

Unscaled Zero Point Vibrational Energy (zpe) 19974.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 19974.0 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 CBS-Q
ABC
1.35451 0.14829 0.14072

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.360 0.486 0.000
N2 -0.360 -0.486 0.000
C3 -0.360 1.749 0.000
C4 0.360 -1.749 0.000
H5 -1.437 1.604 0.000
H6 1.437 -1.604 0.000
H7 -0.054 2.313 0.878
H8 -0.054 2.313 -0.878
H9 0.054 -2.313 0.878
H10 0.054 -2.313 -0.878

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.20971.45442.23522.11642.35082.06902.06902.94942.9494
N21.20972.23521.45442.35082.11642.94942.94942.06902.0690
C31.45442.23523.57201.08633.80441.08731.08734.17674.1767
C42.23521.45443.57203.80441.08634.17674.17671.08731.0873
H52.11642.35081.08633.80444.30661.78491.78494.28204.2820
H62.35082.11643.80441.08634.30664.28204.28201.78491.7849
H72.06902.94941.08734.17671.78494.28201.75564.62744.9493
H82.06902.94941.08734.17671.78494.28201.75564.94934.6274
H92.94942.06904.17671.08734.28201.78494.62744.94931.7556
H102.94942.06904.17671.08734.28201.78494.94934.62741.7556

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 113.755 N1 C3 H5 112.003
N1 C3 H7 108.108 N1 C3 H8 108.108
N2 N1 C3 113.755 N2 C4 H6 112.003
N2 C4 H9 108.108 N2 C4 H10 108.108
H5 C3 H7 110.406 H5 C3 H8 110.406
H6 C4 H9 110.406 H6 C4 H10 110.406
H7 C3 H8 107.666 H9 C4 H10 107.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability