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

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-188.800230
Energy at 298.15K 
HF Energy-188.108479
Nuclear repulsion energy122.351612
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 CCSD/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3191 3046 1.61      
2 A1 3065 2925 17.66      
3 A1 1667 1591 10.16      
4 A1 1504 1436 0.62      
5 A1 1454 1387 10.48      
6 A1 1127 1075 3.36      
7 A1 897 856 0.43      
8 A1 383 366 0.40      
9 A2 3136 2993 0.00      
10 A2 1497 1429 0.00      
11 A2 1072 1023 0.00      
12 A2 460 439 0.00      
13 A2 156i 149i 0.00      
14 B1 3137 2994 38.27      
15 B1 1527 1457 20.77      
16 B1 976 932 9.13      
17 B1 217 207 0.53      
18 B2 3190 3044 33.36      
19 B2 3060 2921 3.33      
20 B2 1492 1424 10.21      
21 B2 1426 1361 4.01      
22 B2 1203 1148 15.72      
23 B2 986 941 6.29      
24 B2 620 592 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 18564.9 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 17718.4 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 CCSD/TZVP
ABC
0.54121 0.22710 0.17024

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.620 -0.785
N2 0.000 -0.620 -0.785
C3 0.000 1.348 0.505
C4 0.000 -1.348 0.505
H5 0.000 2.410 0.277
H6 0.000 -2.410 0.277
H7 -0.888 1.106 1.095
H8 0.888 1.106 1.095
H9 0.888 -1.106 1.095
H10 -0.888 -1.106 1.095

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24071.48162.35392.08163.21162.13522.13522.70262.7026
N21.24072.35391.48163.21162.08162.70262.70262.13522.1352
C31.48162.35392.69651.08653.76571.09291.09292.67602.6760
C42.35391.48162.69653.76571.08652.67602.67601.09291.0929
H52.08163.21161.08653.76574.82101.77701.77703.71823.7182
H63.21162.08163.76571.08654.82103.71823.71821.77701.7770
H72.13522.70261.09292.67601.77703.71821.77592.83722.2127
H82.13522.70261.09292.67601.77703.71821.77592.21272.8372
H92.70262.13522.67601.09293.71821.77702.83722.21271.7759
H102.70262.13522.67601.09293.71821.77702.21272.83721.7759

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 119.424 N1 C3 H5 107.300
N1 C3 H7 111.165 N1 C3 H8 111.165
N2 N1 C3 119.424 N2 C4 H6 107.300
N2 C4 H9 111.165 N2 C4 H10 111.165
H5 C3 H7 109.249 H5 C3 H8 109.249
H6 C4 H9 109.249 H6 C4 H10 109.249
H7 C3 H8 108.676 H9 C4 H10 108.676
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability