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

using model chemistry: CCD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-188.930791
Energy at 298.15K-188.938212
HF Energy-188.140496
Nuclear repulsion energy120.301222
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/aug-cc-pVTZ
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 3155 3019 0.00      
2 Ag 3059 2927 0.00      
3 Ag 1710 1636 0.00      
4 Ag 1503 1438 0.00      
5 Ag 1442 1380 0.00      
6 Ag 1240 1187 0.00      
7 Ag 955 914 0.00      
8 Ag 609 582 0.00      
9 Au 3145 3010 20.00      
10 Au 1505 1440 15.29      
11 Au 1158 1108 2.28      
12 Au 295 283 6.43      
13 Au 145 138 1.15      
14 Bg 3146 3010 0.00      
15 Bg 1505 1441 0.00      
16 Bg 1065 1019 0.00      
17 Bg 203 194 0.00      
18 Bu 3155 3019 25.43      
19 Bu 3058 2927 40.98      
20 Bu 1509 1444 24.78      
21 Bu 1444 1382 1.55      
22 Bu 1155 1105 1.97      
23 Bu 1063 1018 5.21      
24 Bu 360 345 14.41      

Unscaled Zero Point Vibrational Energy (zpe) 18790.6 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 17982.6 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/aug-cc-pVTZ
ABC
1.40746 0.14895 0.14177

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.370 0.493 0.000
N2 -0.370 -0.493 0.000
C3 -0.370 1.755 0.000
C4 0.370 -1.755 0.000
H5 -1.448 1.590 0.000
H6 1.448 -1.590 0.000
H7 -0.067 2.321 0.880
H8 -0.067 2.321 -0.880
H9 0.067 -2.321 0.880
H10 0.067 -2.321 -0.880

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23261.46322.24782.12332.34522.07602.07602.96422.9642
N21.23262.24781.46322.34522.12332.96422.96422.07602.0760
C31.46322.24783.58721.09003.80721.08991.08994.19314.1931
C42.24781.46323.58723.80721.09004.19314.19311.08991.0899
H52.12332.34521.09003.80724.30081.79321.79324.28594.2859
H62.34522.12333.80721.09004.30084.28594.28591.79321.7932
H72.07602.96421.08994.19311.79324.28591.76104.64454.9671
H82.07602.96421.08994.19311.79324.28591.76104.96714.6445
H92.96422.07604.19311.08994.28591.79324.64454.96711.7610
H102.96422.07604.19311.08994.28591.79324.96714.64451.7610

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 112.707 N1 C3 H5 111.696
N1 C3 H7 107.910 N1 C3 H8 107.910
N2 N1 C3 112.707 N2 C4 H6 111.696
N2 C4 H9 107.910 N2 C4 H10 107.910
H5 C3 H7 110.699 H5 C3 H8 110.699
H6 C4 H9 110.699 H6 C4 H10 110.699
H7 C3 H8 107.778 H9 C4 H10 107.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability