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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-188.382848
Energy at 298.15K-188.390178
HF Energy-187.959239
Nuclear repulsion energy117.291215
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 MP2=FULL/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3167 3009 0.00      
2 Ag 3063 2910 0.00      
3 Ag 1555 1478 0.00      
4 Ag 1489 1415 0.00      
5 Ag 1386 1317 0.00      
6 Ag 1202 1142 0.00      
7 Ag 891 847 0.00      
8 Ag 578 549 0.00      
9 Au 3170 3012 29.74      
10 Au 1548 1471 14.95      
11 Au 1170 1112 0.71      
12 Au 283 269 9.08      
13 Au 152 144 2.40      
14 Bg 3170 3012 0.00      
15 Bg 1548 1471 0.00      
16 Bg 1074 1020 0.00      
17 Bg 207 197 0.00      
18 Bu 3167 3009 29.92      
19 Bu 3062 2909 34.70      
20 Bu 1551 1474 20.33      
21 Bu 1477 1403 5.46      
22 Bu 1170 1111 0.44      
23 Bu 992 943 1.79      
24 Bu 337 320 15.20      

Unscaled Zero Point Vibrational Energy (zpe) 18704.4 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 17771.0 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 MP2=FULL/6-31G
ABC
1.33418 0.14149 0.13445

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.386 0.519 0.000
N2 -0.386 -0.519 0.000
C3 -0.386 1.801 0.000
C4 0.386 -1.801 0.000
H5 -1.469 1.618 0.000
H6 1.469 -1.618 0.000
H7 -0.088 2.367 0.890
H8 -0.088 2.367 -0.890
H9 0.088 -2.367 0.890
H10 0.088 -2.367 -0.890

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.29431.49592.32042.15562.39632.10492.10493.03553.0355
N21.29432.32041.49592.39632.15563.03553.03552.10492.1049
C31.49592.32043.68361.09813.88971.09651.09654.28834.2883
C42.32041.49593.68363.88971.09814.28834.28831.09651.0965
H52.15562.39631.09813.88974.37071.80571.80574.37024.3702
H62.39632.15563.88971.09814.37074.37024.37021.80571.8057
H72.10493.03551.09654.28831.80574.37021.78074.73755.0611
H82.10493.03551.09654.28831.80574.37021.78075.06114.7375
H93.03552.10494.28831.09654.37021.80574.73755.06111.7807
H103.03552.10494.28831.09654.37021.80575.06114.73751.7807

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 112.334 N1 C3 H5 111.483
N1 C3 H7 107.582 N1 C3 H8 107.582
N2 N1 C3 112.334 N2 C4 H6 111.483
N2 C4 H9 107.582 N2 C4 H10 107.582
H5 C3 H7 110.735 H5 C3 H8 110.735
H6 C4 H9 110.735 H6 C4 H10 110.735
H7 C3 H8 108.587 H9 C4 H10 108.587
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability