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

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-188.739073
Energy at 298.15K-188.746500
HF Energy-188.075262
Nuclear repulsion energy119.672905
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3207 3019 0.00      
2 Ag 3104 2922 0.00      
3 Ag 1685 1586 0.00      
4 Ag 1533 1443 0.00      
5 Ag 1468 1382 0.00      
6 Ag 1247 1174 0.00      
7 Ag 959 903 0.00      
8 Ag 605 570 0.00      
9 Au 3195 3008 37.55      
10 Au 1537 1447 8.75      
11 Au 1164 1096 2.40      
12 Au 293 276 6.46      
13 Au 153 144 1.65      
14 Bg 3195 3008 0.00      
15 Bg 1536 1446 0.00      
16 Bg 1067 1005 0.00      
17 Bg 212 199 0.00      
18 Bu 3207 3019 36.10      
19 Bu 3103 2921 45.86      
20 Bu 1540 1449 14.93      
21 Bu 1466 1380 1.82      
22 Bu 1171 1102 1.12      
23 Bu 1057 995 4.52      
24 Bu 359 338 12.99      

Unscaled Zero Point Vibrational Energy (zpe) 19032.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 17917.0 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 QCISD/6-31G**
ABC
1.37347 0.14818 0.14075

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.379 0.498 0.000
N2 -0.379 -0.498 0.000
C3 -0.379 1.758 0.000
C4 0.379 -1.758 0.000
H5 -1.455 1.585 0.000
H6 1.455 -1.585 0.000
H7 -0.082 2.327 0.881
H8 -0.082 2.327 -0.881
H9 0.082 -2.327 0.881
H10 0.082 -2.327 -0.881

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25161.47062.25582.13262.34462.08202.08202.97392.9739
N21.25162.25581.47062.34462.13262.97392.97392.08202.0820
C31.47062.25583.59671.09013.81331.09041.09044.20424.2042
C42.25581.47063.59673.81331.09014.20424.20421.09041.0904
H52.13262.34461.09013.81334.30391.79271.79274.29464.2946
H62.34462.13263.81331.09014.30394.29464.29461.79271.7927
H72.08202.97391.09044.20421.79274.29461.76284.65664.9791
H82.08202.97391.09044.20421.79274.29461.76284.97914.6566
H92.97392.08204.20421.09044.29461.79274.65664.97911.7628
H102.97392.08204.20421.09044.29461.79274.97914.65661.7628

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 111.669 N1 C3 H5 111.916
N1 C3 H7 107.851 N1 C3 H8 107.851
N2 N1 C3 111.669 N2 C4 H6 111.916
N2 C4 H9 107.851 N2 C4 H10 107.851
H5 C3 H7 110.600 H5 C3 H8 110.600
H6 C4 H9 110.600 H6 C4 H10 110.600
H7 C3 H8 107.872 H9 C4 H10 107.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability