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

using model chemistry: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-188.085056
Energy at 298.15K-188.092657
HF Energy-188.085056
Nuclear repulsion energy121.162611
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 HF/6-31+G**
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 3281 2967 0.00      
2 Ag 3191 2885 0.00      
3 Ag 1947 1760 0.00      
4 Ag 1605 1451 0.00      
5 Ag 1561 1412 0.00      
6 Ag 1343 1215 0.00      
7 Ag 1029 930 0.00      
8 Ag 642 580 0.00      
9 Au 3265 2952 47.06      
10 Au 1604 1450 16.01      
11 Au 1251 1131 4.25      
12 Au 318 288 7.75      
13 Au 160 145 1.20      
14 Bg 3265 2952 0.00      
15 Bg 1603 1449 0.00      
16 Bg 1150 1040 0.00      
17 Bg 224 203 0.00      
18 Bu 3281 2967 46.71      
19 Bu 3189 2884 75.41      
20 Bu 1609 1455 26.90      
21 Bu 1558 1409 3.43      
22 Bu 1250 1130 3.20      
23 Bu 1141 1032 10.86      
24 Bu 376 340 16.54      

Unscaled Zero Point Vibrational Energy (zpe) 19920.7 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 18012.3 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 HF/6-31+G**
ABC
1.46073 0.14972 0.14292

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.358 0.488 0.000
N2 -0.358 -0.488 0.000
C3 -0.358 1.752 0.000
C4 0.358 -1.752 0.000
H5 -1.432 1.607 0.000
H6 1.432 -1.607 0.000
H7 -0.051 2.313 0.876
H8 -0.051 2.313 -0.876
H9 0.051 -2.313 0.876
H10 0.051 -2.313 -0.876

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.21011.45352.24002.11132.35372.06552.06552.95042.9504
N21.21012.24001.45352.35372.11132.95042.95042.06552.0655
C31.45352.24003.57731.08383.80651.08421.08424.17874.1787
C42.24001.45353.57733.80651.08384.17874.17871.08421.0842
H52.11132.35371.08383.80654.30471.78141.78144.28154.2815
H62.35372.11133.80651.08384.30474.28154.28151.78141.7814
H72.06552.95041.08424.17871.78144.28151.75154.62714.9475
H82.06552.95041.08424.17871.78144.28151.75154.94754.6271
H92.95042.06554.17871.08424.28151.78144.62714.94751.7515
H102.95042.06554.17871.08424.28151.78144.94754.62711.7515

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 114.175 N1 C3 H5 111.804
N1 C3 H7 108.075 N1 C3 H8 108.075
N2 N1 C3 114.175 N2 C4 H6 111.804
N2 C4 H9 108.075 N2 C4 H10 108.075
H5 C3 H7 110.501 H5 C3 H8 110.501
H6 C4 H9 110.501 H6 C4 H10 110.501
H7 C3 H8 107.746 H9 C4 H10 107.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.118      
2 N -0.118      
3 C -0.301      
4 C -0.301      
5 H 0.145      
6 H 0.145      
7 H 0.137      
8 H 0.137      
9 H 0.137      
10 H 0.137      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.241 -1.772 0.000
y -1.772 -20.403 0.000
z 0.000 0.000 -24.969
Traceless
 xyz
x -5.555 -1.772 0.000
y -1.772 6.202 0.000
z 0.000 0.000 -0.647
Polar
3z2-r2-1.295
x2-y2-7.838
xy-1.772
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.079 0.193 0.000
y 0.193 8.000 0.000
z 0.000 0.000 4.504


<r2> (average value of r2) Å2
<r2> 92.585
(<r2>)1/2 9.622