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

using model chemistry: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-187.439803
Energy at 298.15K-187.447058
HF Energy-186.990153
Nuclear repulsion energy116.806226
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 QCISD/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 3118 3022 0.00      
2 Ag 3032 2938 0.00      
3 Ag 1559 1511 0.00      
4 Ag 1464 1419 0.00      
5 Ag 1364 1322 0.00      
6 Ag 1179 1143 0.00      
7 Ag 849 822 0.00      
8 Ag 571 553 0.00      
9 Au 3108 3012 32.34      
10 Au 1559 1511 11.73      
11 Au 1143 1108 0.30      
12 Au 274 265 7.64      
13 Au 146 141 2.30      
14 Bg 3107 3012 0.00      
15 Bg 1558 1510 0.00      
16 Bg 1051 1019 0.00      
17 Bg 196 190 0.00      
18 Bu 3117 3021 26.95      
19 Bu 3031 2937 28.80      
20 Bu 1556 1508 15.84      
21 Bu 1446 1401 4.19      
22 Bu 1152 1117 0.34      
23 Bu 921 892 0.78      
24 Bu 335 325 15.03      

Unscaled Zero Point Vibrational Energy (zpe) 18417.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 17849.8 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 QCISD/3-21G
ABC
1.30547 0.14087 0.13363

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.396 0.509 0.000
N2 -0.396 -0.509 0.000
C3 -0.396 1.808 0.000
C4 0.396 -1.808 0.000
H5 -1.474 1.607 0.000
H6 1.474 -1.607 0.000
H7 -0.101 2.373 0.893
H8 -0.101 2.373 -0.893
H9 0.101 -2.373 0.893
H10 0.101 -2.373 -0.893

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.28991.52042.31692.16822.37522.12542.12543.03193.0319
N21.28992.31691.52042.37522.16823.03193.03192.12542.1254
C31.52042.31693.70081.09733.89291.09761.09764.30364.3036
C42.31691.52043.70083.89291.09734.30364.30361.09761.0976
H52.16822.37521.09733.89294.36141.80891.80894.37234.3723
H62.37522.16823.89291.09734.36144.37234.37231.80891.8089
H72.12543.03191.09764.30361.80894.37231.78664.75025.0751
H82.12543.03191.09764.30361.80894.37231.78665.07514.7502
H93.03192.12544.30361.09764.37231.80894.75025.07511.7866
H103.03192.12544.30361.09764.37231.80895.07514.75021.7866

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 110.799 N1 C3 H5 110.817
N1 C3 H7 107.457 N1 C3 H8 107.457
N2 N1 C3 110.799 N2 C4 H6 110.817
N2 C4 H9 107.457 N2 C4 H10 107.457
H5 C3 H7 111.005 H5 C3 H8 111.005
H6 C4 H9 111.005 H6 C4 H10 111.005
H7 C3 H8 108.960 H9 C4 H10 108.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability