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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-188.736681
Energy at 298.15K-188.744093
HF Energy-188.081982
Nuclear repulsion energy119.451831
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/cc-pVDZ
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 3172 3034 0.00      
2 Ag 3065 2932 0.00      
3 Ag 1714 1640 0.00      
4 Ag 1476 1412 0.00      
5 Ag 1422 1360 0.00      
6 Ag 1234 1181 0.00      
7 Ag 952 911 0.00      
8 Ag 607 581 0.00      
9 Au 3160 3024 31.22      
10 Au 1481 1417 11.17      
11 Au 1139 1090 2.68      
12 Au 292 279 5.42      
13 Au 150 143 1.58      
14 Bg 3161 3024 0.00      
15 Bg 1480 1416 0.00      
16 Bg 1044 999 0.00      
17 Bg 209 200 0.00      
18 Bu 3172 3034 30.09      
19 Bu 3064 2932 44.19      
20 Bu 1481 1417 19.55      
21 Bu 1422 1360 0.77      
22 Bu 1140 1091 2.20      
23 Bu 1064 1018 5.59      
24 Bu 359 344 12.44      

Unscaled Zero Point Vibrational Energy (zpe) 18729.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 17918.5 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/cc-pVDZ
ABC
1.36222 0.14805 0.14067

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.378 0.495 0.000
N2 -0.378 -0.495 0.000
C3 -0.378 1.757 0.000
C4 0.378 -1.757 0.000
H5 -1.468 1.584 0.000
H6 1.468 -1.584 0.000
H7 -0.076 2.336 0.891
H8 -0.076 2.336 -0.891
H9 0.076 -2.336 0.891
H10 0.076 -2.336 -0.891

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24611.47122.25272.14362.34822.09442.09442.98302.9830
N21.24612.25271.47122.34822.14362.98302.98302.09442.0944
C31.47122.25273.59511.10403.81791.10411.10414.21334.2133
C42.25271.47123.59513.81791.10404.21334.21331.10411.1041
H52.14362.34821.10403.81794.32031.81551.81554.30644.3064
H62.34822.14363.81791.10404.32034.30644.30641.81551.8155
H72.09442.98301.10414.21331.81554.30641.78184.67365.0018
H82.09442.98301.10414.21331.81554.30641.78185.00184.6736
H92.98302.09444.21331.10414.30641.81554.67365.00181.7818
H102.98302.09444.21331.10414.30641.81555.00184.67361.7818

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 111.730 N1 C3 H5 111.905
N1 C3 H7 107.986 N1 C3 H8 107.986
N2 N1 C3 111.730 N2 C4 H6 111.905
N2 C4 H9 107.986 N2 C4 H10 107.986
H5 C3 H7 110.613 H5 C3 H8 110.613
H6 C4 H9 110.613 H6 C4 H10 110.613
H7 C3 H8 107.581 H9 C4 H10 107.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability