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All results from a given calculation for CH2CHNH (vinylazine)

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

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/6-31+G**
 hartrees
Energy at 0K-133.319917
Energy at 298.15K-133.324071
HF Energy-133.319917
Nuclear repulsion energy64.645387
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/6-31+G**
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' 3438 3309 1.44      
2 A' 3279 3156 5.41      
3 A' 3170 3051 4.86      
4 A' 3062 2947 52.73      
5 A' 1524 1467 5.12      
6 A' 1467 1412 1.26      
7 A' 1353 1303 30.87      
8 A' 1253 1206 4.43      
9 A' 1112 1070 22.78      
10 A' 997 959 11.34      
11 A' 478 460 12.87      
12 A" 1040 1001 0.61      
13 A" 816 785 15.10      
14 A" 673 648 122.34      
15 A" 523 503 6.76      

Unscaled Zero Point Vibrational Energy (zpe) 12091.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 11637.6 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 TPSSh/6-31+G**
ABC
2.07641 0.36402 0.30972

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.420 0.000
C2 1.158 -0.373 0.000
N3 -1.196 -0.142 0.000
H4 0.131 1.509 0.000
H5 2.147 0.073 0.000
H6 1.066 -1.454 0.000
H7 -1.921 0.584 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40361.32121.09662.17462.15661.9277
C21.40362.36522.14411.08471.08523.2240
N31.32122.36522.11763.34952.61551.0256
H41.09662.14412.11762.47513.10752.2504
H52.17461.08473.34952.47511.87084.0994
H62.15661.08522.61553.10751.87083.6162
H71.92773.22401.02562.25044.09943.6162

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.313 C1 C2 H6 119.567
C1 N3 H7 109.813 C2 C1 N3 120.429
C2 C1 H4 117.562 N3 C1 H4 122.009
H5 C2 H6 119.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.218      
2 C -0.139      
3 N -0.371      
4 H 0.138      
5 H 0.157      
6 H 0.176      
7 H 0.258      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.159 1.739 0.000 2.090
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 7.124 -0.314 0.000
y -0.314 4.645 0.000
z 0.000 0.000 3.102


<r2> (average value of r2) Å2
<r2> 45.874
(<r2>)1/2 6.773

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-133.318839
Energy at 298.15K-133.322967
HF Energy-133.318839
Nuclear repulsion energy64.632796
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/6-31+G**
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' 3385 3258 10.34      
2 A' 3258 3136 10.73      
3 A' 3152 3034 5.70      
4 A' 3134 3017 22.51      
5 A' 1514 1457 4.50      
6 A' 1459 1404 3.36      
7 A' 1377 1326 7.47      
8 A' 1237 1191 26.13      
9 A' 1137 1095 31.71      
10 A' 985 948 0.63      
11 A' 481 463 9.50      
12 A" 1076 1036 58.21      
13 A" 816 785 73.67      
14 A" 675 650 8.11      
15 A" 475 457 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 12080.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 11627.6 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 TPSSh/6-31+G**
ABC
1.95704 0.36545 0.30794

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.135 -0.379 0.000
N3 -1.263 0.062 0.000
H4 0.159 1.530 0.000
H5 2.137 0.037 0.000
H6 1.033 -1.462 0.000
H7 -1.300 -0.966 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40571.32091.09162.17712.17341.9229
C21.40572.43782.14441.08541.08742.5048
N31.32092.43782.04363.40012.75551.0294
H41.09162.14442.04362.47893.11722.8919
H52.17711.08543.40012.47891.86143.5809
H62.17341.08742.75553.11721.86142.3852
H71.92292.50481.02942.89193.58092.3852

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.308 C1 C2 H6 120.795
C1 N3 H7 109.176 C2 C1 N3 126.749
C2 C1 H4 117.789 N3 C1 H4 115.462
H5 C2 H6 117.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.103      
2 C -0.258      
3 N -0.352      
4 H 0.154      
5 H 0.163      
6 H 0.155      
7 H 0.241      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.327 -1.132 0.000 2.588
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 7.015 -0.302 0.000
y -0.302 4.656 0.000
z 0.000 0.000 3.099


<r2> (average value of r2) Å2
<r2> 45.897
(<r2>)1/2 6.775