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

using model chemistry: B2PLYP=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-189.150061
Energy at 298.15K-189.157485
HF Energy-188.911819
Nuclear repulsion energy119.959992
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 B2PLYP=FULL/6-311G**
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 3141 3141 0.00      
2 Ag 3046 3046 0.00      
3 Ag 1638 1638 0.00      
4 Ag 1485 1485 0.00      
5 Ag 1420 1420 0.00      
6 Ag 1222 1222 0.00      
7 Ag 937 937 0.00      
8 Ag 600 600 0.00      
9 Au 3132 3132 30.14      
10 Au 1489 1489 15.96      
11 Au 1147 1147 2.38      
12 Au 291 291 5.78      
13 Au 156 156 2.22      
14 Bg 3132 3132 0.00      
15 Bg 1489 1489 0.00      
16 Bg 1051 1051 0.00      
17 Bg 221 221 0.00      
18 Bu 3141 3141 33.76      
19 Bu 3045 3045 49.73      
20 Bu 1493 1493 30.08      
21 Bu 1425 1425 3.01      
22 Bu 1147 1147 2.01      
23 Bu 1034 1034 8.44      
24 Bu 354 354 13.71      

Unscaled Zero Point Vibrational Energy (zpe) 18617.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18617.1 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 B2PLYP=FULL/6-311G**
ABC
1.39220 0.14845 0.14118

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.373 0.497 0.000
N2 -0.373 -0.497 0.000
C3 -0.373 1.757 0.000
C4 0.373 -1.757 0.000
H5 -1.452 1.588 0.000
H6 1.452 -1.588 0.000
H7 -0.069 2.326 0.881
H8 -0.069 2.326 -0.881
H9 0.069 -2.326 0.881
H10 0.069 -2.326 -0.881

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24251.46492.25362.12702.34722.07822.07822.97262.9726
N21.24252.25361.46492.34722.12702.97262.97262.07822.0782
C31.46492.25363.59251.09243.81061.09211.09214.20044.2004
C42.25361.46493.59253.81061.09244.20044.20041.09211.0921
H52.12702.34721.09243.81064.30381.79871.79874.29064.2906
H62.34722.12703.81061.09244.30384.29064.29061.79871.7987
H72.07822.97261.09214.20041.79874.29061.76224.65424.9766
H82.07822.97261.09214.20041.79874.29061.76224.97664.6542
H92.97262.07824.20041.09214.29061.79874.65424.97661.7622
H102.97262.07824.20041.09214.29061.79874.97664.65421.7622

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 112.435 N1 C3 H5 111.724
N1 C3 H7 107.839 N1 C3 H8 107.839
N2 N1 C3 112.435 N2 C4 H6 111.724
N2 C4 H9 107.839 N2 C4 H10 107.839
H5 C3 H7 110.852 H5 C3 H8 110.852
H6 C4 H9 110.852 H6 C4 H10 110.852
H7 C3 H8 107.566 H9 C4 H10 107.566
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability