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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-187.380909
Energy at 298.15K-187.388290
HF Energy-186.994431
Nuclear repulsion energy118.011681
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 CISD/3-21G
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 3203 3015 0.00      
2 Ag 3118 2935 0.00      
3 Ag 1606 1511 0.00      
4 Ag 1540 1449 0.00      
5 Ag 1472 1386 0.00      
6 Ag 1233 1161 0.00      
7 Ag 895 843 0.00      
8 Ag 594 559 0.00      
9 Au 3191 3004 31.53      
10 Au 1596 1502 13.57      
11 Au 1185 1115 0.23      
12 Au 287 270 8.40      
13 Au 152 144 2.46      
14 Bg 3191 3004 0.00      
15 Bg 1595 1501 0.00      
16 Bg 1087 1023 0.00      
17 Bg 208 196 0.00      
18 Bu 3202 3014 26.36      
19 Bu 3114 2932 28.95      
20 Bu 1595 1501 19.02      
21 Bu 1493 1405 4.00      
22 Bu 1193 1123 0.43      
23 Bu 978 920 1.40      
24 Bu 345 324 16.32      

Unscaled Zero Point Vibrational Energy (zpe) 19035.5 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 17918.1 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 CISD/3-21G
ABC
1.35421 0.14296 0.13592

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

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 1.795 0.000
C4 0.384 -1.795 0.000
H5 -1.459 1.610 0.000
H6 1.459 -1.610 0.000
H7 -0.086 2.356 0.887
H8 -0.086 2.356 -0.887
H9 0.086 -2.356 0.887
H10 0.086 -2.356 -0.887

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26561.50322.29812.14972.37052.10782.10783.00853.0085
N21.26562.29811.50322.37052.14973.00853.00852.10782.1078
C31.50322.29813.67161.09053.87181.09091.09094.27124.2712
C42.29811.50323.67163.87181.09054.27124.27121.09091.0909
H52.14972.37051.09053.87184.34501.79651.79654.34814.3481
H62.37052.14973.87181.09054.34504.34814.34811.79651.7965
H72.10783.00851.09094.27121.79654.34811.77364.71605.0385
H82.10783.00851.09094.27121.79654.34811.77365.03854.7160
H93.00852.10784.27121.09094.34811.79654.71605.03851.7736
H103.00852.10784.27121.09094.34811.79655.03854.71601.7736

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 111.912 N1 C3 H5 110.948
N1 C3 H7 107.627 N1 C3 H8 107.627
N2 N1 C3 111.912 N2 C4 H6 110.948
N2 C4 H9 107.627 N2 C4 H10 107.627
H5 C3 H7 110.877 H5 C3 H8 110.877
H6 C4 H9 110.877 H6 C4 H10 110.877
H7 C3 H8 108.759 H9 C4 H10 108.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability