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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-188.708932
Energy at 298.15K-188.716341
HF Energy-188.080357
Nuclear repulsion energy119.399304
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 MP2=FULL/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 3199 3041 0.00      
2 Ag 3079 2927 0.00      
3 Ag 1583 1505 0.00      
4 Ag 1468 1395 0.00      
5 Ag 1403 1333 0.00      
6 Ag 1218 1158 0.00      
7 Ag 941 894 0.00      
8 Ag 603 573 0.00      
9 Au 3193 3034 21.99      
10 Au 1479 1405 13.03      
11 Au 1133 1077 1.99      
12 Au 290 276 5.40      
13 Au 155 147 2.17      
14 Bg 3193 3035 0.00      
15 Bg 1478 1405 0.00      
16 Bg 1035 984 0.00      
17 Bg 214 204 0.00      
18 Bu 3199 3040 23.48      
19 Bu 3079 2926 40.23      
20 Bu 1477 1404 22.94      
21 Bu 1407 1337 1.41      
22 Bu 1131 1075 1.75      
23 Bu 1059 1006 6.78      
24 Bu 357 339 12.87      

Unscaled Zero Point Vibrational Energy (zpe) 18686.1 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 17759.3 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 MP2=FULL/cc-pVDZ
ABC
1.34782 0.14853 0.14090

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.382 0.501 0.000
N2 -0.382 -0.501 0.000
C3 -0.382 1.753 0.000
C4 0.382 -1.753 0.000
H5 -1.469 1.570 0.000
H6 1.469 -1.570 0.000
H7 -0.084 2.332 0.888
H8 -0.084 2.332 -0.888
H9 0.084 -2.332 0.888
H10 0.084 -2.332 -0.888

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26081.46682.25412.13752.33862.08752.08752.98392.9839
N21.26082.25411.46682.33862.13752.98392.98392.08752.0875
C31.46682.25413.58821.10193.80351.10131.10134.20604.2060
C42.25411.46683.58823.80351.10194.20604.20601.10131.1013
H52.13752.33861.10193.80354.29951.81311.81314.29214.2921
H62.33862.13753.80351.10194.29954.29214.29211.81311.8131
H72.08752.98391.10134.20601.81314.29211.77634.66664.9932
H82.08752.98391.10134.20601.81314.29211.77634.99324.6666
H92.98392.08754.20601.10134.29211.81314.66664.99321.7763
H102.98392.08754.20601.10134.29211.81314.99324.66661.7763

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 111.231 N1 C3 H5 111.854
N1 C3 H7 107.900 N1 C3 H8 107.900
N2 N1 C3 111.231 N2 C4 H6 111.854
N2 C4 H9 107.900 N2 C4 H10 107.900
H5 C3 H7 110.760 H5 C3 H8 110.760
H6 C4 H9 110.760 H6 C4 H10 110.760
H7 C3 H8 107.499 H9 C4 H10 107.499
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability