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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: TPSSh/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 2A"
1 2 no CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-133.312189
Energy at 298.15K-133.316343
HF Energy-133.312189
Nuclear repulsion energy64.693510
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 TPSSh/6-31G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3421 3280 4.24      
2 A' 3280 3145 7.40      
3 A' 3171 3040 5.32      
4 A' 3053 2927 56.43      
5 A' 1530 1467 6.69      
6 A' 1472 1411 2.22      
7 A' 1360 1304 35.03      
8 A' 1258 1206 6.18      
9 A' 1117 1071 22.10      
10 A' 996 955 11.16      
11 A' 477 457 11.03      
12 A" 1046 1003 0.06      
13 A" 802 769 10.22      
14 A" 675 648 106.23      
15 A" 529 507 5.51      

Unscaled Zero Point Vibrational Energy (zpe) 12094.4 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 11594.9 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 TPSSh/6-31G**
ABC
2.07077 0.36528 0.31051

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
C2 1.155 -0.374 0.000
N3 -1.195 -0.142 0.000
H4 0.140 1.509 0.000
H5 2.146 0.067 0.000
H6 1.059 -1.454 0.000
H7 -1.913 0.591 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40221.32061.09712.17532.15361.9208
C21.40222.36132.13941.08441.08483.2167
N31.32062.36132.12273.34742.60801.0267
H41.09712.13942.12272.47143.10292.2486
H52.17531.08443.34742.47141.86964.0932
H62.15361.08482.60803.10291.86963.6083
H71.92083.21671.02672.24864.09323.6083

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.514 C1 C2 H6 119.439
C1 N3 H7 109.191 C2 C1 N3 120.249
C2 C1 H4 117.219 N3 C1 H4 122.531
H5 C2 H6 119.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.076      
2 C -0.232      
3 N -0.480      
4 H 0.107      
5 H 0.133      
6 H 0.150      
7 H 0.244      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.043 1.571 0.000 1.886
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.448 -0.438 0.000
y -0.438 4.116 0.000
z 0.000 0.000 1.800


<r2> (average value of r2) Å2
<r2> 45.393
(<r2>)1/2 6.737

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-133.311941
Energy at 298.15K-133.316072
HF Energy-133.311941
Nuclear repulsion energy64.674573
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 TPSSh/6-31G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3370 3231 16.43      
2 A' 3258 3123 12.93      
3 A' 3153 3023 6.03      
4 A' 3125 2996 27.46      
5 A' 1520 1457 3.81      
6 A' 1464 1403 3.81      
7 A' 1388 1331 15.09      
8 A' 1243 1192 29.30      
9 A' 1143 1096 31.37      
10 A' 988 947 0.52      
11 A' 482 462 8.43      
12 A" 1083 1038 47.39      
13 A" 808 775 63.89      
14 A" 678 650 8.08      
15 A" 480 460 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 12091.1 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 11591.8 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 TPSSh/6-31G**
ABC
1.96679 0.36554 0.30825

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
C2 1.134 -0.380 0.000
N3 -1.263 0.065 0.000
H4 0.163 1.528 0.000
H5 2.137 0.033 0.000
H6 1.032 -1.462 0.000
H7 -1.295 -0.965 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40401.31971.09252.17732.17111.9163
C21.40402.43772.14081.08511.08732.4978
N31.31972.43772.04323.40052.75651.0306
H41.09252.14082.04322.47653.11412.8880
H52.17731.08513.40052.47651.85983.5740
H62.17111.08732.75653.11411.85982.3787
H71.91632.49781.03062.88803.57402.3787

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.501 C1 C2 H6 120.741
C1 N3 H7 108.621 C2 C1 N3 126.997
C2 C1 H4 117.543 N3 C1 H4 115.460
H5 C2 H6 117.758
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.093      
2 C -0.259      
3 N -0.473      
4 H 0.131      
5 H 0.139      
6 H 0.134      
7 H 0.235      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.121 -1.068 0.000 2.375
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.102 -0.070 0.000
y -0.070 4.310 0.000
z 0.000 0.000 1.804


<r2> (average value of r2) Å2
<r2> 45.448
(<r2>)1/2 6.742