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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-188.710319
Energy at 298.15K-188.717679
HF Energy-188.063120
Nuclear repulsion energy119.089230
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 MP4/6-31G*
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 3156 3013        
2 Ag 3054 2916        
3 Ag 1582 1510        
4 Ag 1511 1443        
5 Ag 1444 1379        
6 Ag 1225 1170        
7 Ag 941 899        
8 Ag 598 571        
9 Au 3147 3004        
10 Au 1519 1450        
11 Au 1151 1099        
12 Au 288 275        
13 Au 143 137        
14 Bg 3147 3004        
15 Bg 1518 1450        
16 Bg 1053 1006        
17 Bg 210 201        
18 Bu 3155 3012        
19 Bu 3054 2916        
20 Bu 1523 1454        
21 Bu 1447 1382        
22 Bu 1157 1104        
23 Bu 1039 992        
24 Bu 354 338        

Unscaled Zero Point Vibrational Energy (zpe) 18707.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 17861.9 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 MP4/6-31G*
ABC
1.34703 0.14734 0.13981

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.384 0.503 0.000
N2 -0.384 -0.503 0.000
C3 -0.384 1.762 0.000
C4 0.384 -1.762 0.000
H5 -1.466 1.581 0.000
H6 1.466 -1.581 0.000
H7 -0.086 2.334 0.887
H8 -0.086 2.334 -0.887
H9 0.086 -2.334 0.887
H10 0.086 -2.334 -0.887

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26471.47442.26432.14112.34792.08892.08892.98752.9875
N21.26472.26431.47442.34792.14112.98752.98752.08892.0889
C31.47442.26433.60581.09743.82011.09741.09744.21734.2173
C42.26431.47443.60583.82011.09744.21734.21731.09741.0974
H52.14112.34791.09743.82014.31201.80571.80574.30414.3041
H62.34792.14113.82011.09744.31204.30414.30411.80571.8057
H72.08892.98751.09744.21731.80574.30411.77474.67214.9978
H82.08892.98751.09744.21731.80574.30411.77474.99784.6721
H92.98752.08894.21731.09744.30411.80574.67214.99781.7747
H102.98752.08894.21731.09744.30411.80574.99784.67211.7747

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 111.281 N1 C3 H5 111.882
N1 C3 H7 107.728 N1 C3 H8 107.728
N2 N1 C3 111.281 N2 C4 H6 111.882
N2 C4 H9 107.728 N2 C4 H10 107.728
H5 C3 H7 110.714 H5 C3 H8 110.714
H6 C4 H9 110.714 H6 C4 H10 110.714
H7 C3 H8 107.917 H9 C4 H10 107.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability