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

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-188.751928
Energy at 298.15K-188.759340
HF Energy-188.105777
Nuclear repulsion energy119.944041
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 CCD/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 3149 3007 0.00      
2 Ag 3049 2912 0.00      
3 Ag 1717 1640 0.00      
4 Ag 1509 1441 0.00      
5 Ag 1451 1386 0.00      
6 Ag 1245 1190 0.00      
7 Ag 964 920 0.00      
8 Ag 612 584 0.00      
9 Au 3138 2997 32.40      
10 Au 1505 1437 17.56      
11 Au 1159 1107 2.28      
12 Au 294 281 6.25      
13 Au 144 138 1.57      
14 Bg 3138 2997 0.00      
15 Bg 1504 1437 0.00      
16 Bg 1066 1018 0.00      
17 Bg 205 196 0.00      
18 Bu 3148 3007 31.31      
19 Bu 3048 2911 40.18      
20 Bu 1514 1446 28.30      
21 Bu 1454 1388 6.04      
22 Bu 1163 1110 1.87      
23 Bu 1068 1020 5.98      
24 Bu 362 346 13.23      

Unscaled Zero Point Vibrational Energy (zpe) 18801.7 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 17957.5 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 CCD/6-311G*
ABC
1.38653 0.14861 0.14133

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.374 0.494 0.000
N2 -0.374 -0.494 0.000
C3 -0.374 1.756 0.000
C4 0.374 -1.756 0.000
H5 -1.455 1.584 0.000
H6 1.455 -1.584 0.000
H7 -0.072 2.326 0.885
H8 -0.072 2.326 -0.885
H9 0.072 -2.326 0.885
H10 0.072 -2.326 -0.885

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23911.46722.25022.12932.34232.08252.08252.97062.9706
N21.23912.25021.46722.34232.12932.97062.97062.08252.0825
C31.46722.25023.59121.09483.80821.09501.09504.20044.2004
C42.25021.46723.59123.80821.09484.20044.20041.09501.0950
H52.12932.34231.09483.80824.30181.80211.80214.28944.2894
H62.34232.12933.80821.09484.30184.28944.28941.80211.8021
H72.08252.97061.09504.20041.80214.28941.77024.65344.9787
H82.08252.97061.09504.20041.80214.28941.77024.97874.6534
H92.97062.08254.20041.09504.28941.80214.65344.97871.7702
H102.97062.08254.20041.09504.28941.80214.97874.65341.7702

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 112.217 N1 C3 H5 111.598
N1 C3 H7 107.850 N1 C3 H8 107.850
N2 N1 C3 112.217 N2 C4 H6 111.598
N2 C4 H9 107.850 N2 C4 H10 107.850
H5 C3 H7 110.766 H5 C3 H8 110.766
H6 C4 H9 110.766 H6 C4 H10 110.766
H7 C3 H8 107.861 H9 C4 H10 107.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability