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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-188.830510
Energy at 298.15K-188.837934
HF Energy-188.088776
Nuclear repulsion energy120.120146
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/6-31G(2df,p)
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 3195 3026 0.00      
2 Ag 3093 2929 0.00      
3 Ag 1715 1625 0.00      
4 Ag 1509 1430 0.00      
5 Ag 1453 1376 0.00      
6 Ag 1248 1182 0.00      
7 Ag 957 906 0.00      
8 Ag 609 577 0.00      
9 Au 3181 3013 20.11      
10 Au 1512 1432 11.58      
11 Au 1160 1099 1.05      
12 Au 295 279 6.51      
13 Au 149 141 1.47      
14 Bg 3181 3013 0.00      
15 Bg 1511 1432 0.00      
16 Bg 1063 1007 0.00      
17 Bg 208 197 0.00      
18 Bu 3195 3026 21.82      
19 Bu 3092 2929 30.23      
20 Bu 1516 1436 18.24      
21 Bu 1452 1375 1.77      
22 Bu 1162 1100 0.84      
23 Bu 1066 1009 4.91      
24 Bu 359 340 14.07      

Unscaled Zero Point Vibrational Energy (zpe) 18939.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 17939.5 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/6-31G(2df,p)
ABC
1.38931 0.14913 0.14176

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.375 0.493 0.000
N2 -0.375 -0.493 0.000
C3 -0.375 1.752 0.000
C4 0.375 -1.752 0.000
H5 -1.453 1.584 0.000
H6 1.453 -1.584 0.000
H7 -0.075 2.324 0.881
H8 -0.075 2.324 -0.881
H9 0.075 -2.324 0.881
H10 0.075 -2.324 -0.881

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23881.46552.24542.12892.34042.08082.08082.96652.9665
N21.23882.24541.46552.34042.12892.96652.96652.08082.0808
C31.46552.24543.58391.09143.80441.09191.09194.19434.1943
C42.24541.46553.58393.80441.09144.19434.19431.09191.0919
H52.12892.34041.09143.80444.29941.79491.79494.28764.2876
H62.34042.12893.80441.09144.29944.28764.28761.79491.7949
H72.08082.96651.09194.19431.79494.28761.76204.64984.9724
H82.08082.96651.09194.19431.79494.28761.76204.97244.6498
H92.96652.08084.19431.09194.28761.79494.64984.97241.7620
H102.96652.08084.19431.09194.28761.79494.97244.64981.7620

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 111.990 N1 C3 H5 111.904
N1 C3 H7 108.017 N1 C3 H8 108.017
N2 N1 C3 111.990 N2 C4 H6 111.904
N2 C4 H9 108.017 N2 C4 H10 108.017
H5 C3 H7 110.588 H5 C3 H8 110.588
H6 C4 H9 110.588 H6 C4 H10 110.588
H7 C3 H8 107.571 H9 C4 H10 107.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability