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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-188.698993
Energy at 298.15K-188.706397
HF Energy-188.080061
Nuclear repulsion energy119.308010
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/cc-pVDZ
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 3193 3041 0.00      
2 Ag 3074 2928 0.00      
3 Ag 1580 1504 0.00      
4 Ag 1465 1396 0.00      
5 Ag 1401 1334 0.00      
6 Ag 1216 1159 0.00      
7 Ag 939 895 0.00      
8 Ag 602 573 0.00      
9 Au 3186 3035 22.57      
10 Au 1476 1406 12.81      
11 Au 1132 1078 2.08      
12 Au 289 275 5.38      
13 Au 155 147 2.15      
14 Bg 3187 3035 0.00      
15 Bg 1476 1406 0.00      
16 Bg 1033 984 0.00      
17 Bg 215 204 0.00      
18 Bu 3193 3041 23.85      
19 Bu 3073 2927 40.56      
20 Bu 1475 1405 22.58      
21 Bu 1405 1338 1.36      
22 Bu 1129 1076 1.81      
23 Bu 1056 1006 6.66      
24 Bu 356 340 12.82      

Unscaled Zero Point Vibrational Energy (zpe) 18652.5 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 17766.5 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 MP2/cc-pVDZ
ABC
1.34427 0.14836 0.14073

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.383 0.501 0.000
N2 -0.383 -0.501 0.000
C3 -0.383 1.754 0.000
C4 0.383 -1.754 0.000
H5 -1.470 1.570 0.000
H6 1.470 -1.570 0.000
H7 -0.085 2.333 0.889
H8 -0.085 2.333 -0.889
H9 0.085 -2.333 0.889
H10 0.085 -2.333 -0.889

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26171.46832.25512.13942.33902.08922.08922.98552.9855
N21.26172.25511.46832.33902.13942.98552.98552.08922.0892
C31.46832.25513.59041.10293.80541.10231.10234.20864.2086
C42.25511.46833.59043.80541.10294.20864.20861.10231.1023
H52.13942.33901.10293.80544.30161.81491.81494.29424.2942
H62.33902.13943.80541.10294.30164.29424.29421.81491.8149
H72.08922.98551.10234.20861.81494.29421.77834.66924.9964
H82.08922.98551.10234.20861.81494.29421.77834.99644.6692
H92.98552.08924.20861.10234.29421.81494.66924.99641.7783
H102.98552.08924.20861.10234.29421.81494.99644.66921.7783

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 111.162 N1 C3 H5 111.833
N1 C3 H7 107.877 N1 C3 H8 107.877
N2 N1 C3 111.162 N2 C4 H6 111.833
N2 C4 H9 107.877 N2 C4 H10 107.877
H5 C3 H7 110.776 H5 C3 H8 110.776
H6 C4 H9 110.776 H6 C4 H10 110.776
H7 C3 H8 107.533 H9 C4 H10 107.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability