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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP/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 B2PLYP/6-31G
 hartrees
Energy at 0K-133.055347
Energy at 298.15K-133.059574
HF Energy-132.967398
Nuclear repulsion energy64.479229
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/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' 3408 3408 8.32      
2 A' 3315 3315 6.94      
3 A' 3201 3201 4.70      
4 A' 3098 3098 47.78      
5 A' 1550 1550 8.53      
6 A' 1507 1507 6.67      
7 A' 1347 1347 37.20      
8 A' 1258 1258 4.61      
9 A' 1119 1119 28.54      
10 A' 1021 1021 15.74      
11 A' 503 503 13.02      
12 A" 1077 1077 0.00      
13 A" 836 836 16.85      
14 A" 711 711 143.02      
15 A" 550 550 5.84      

Unscaled Zero Point Vibrational Energy (zpe) 12250.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12250.3 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 B2PLYP/6-31G
ABC
2.07301 0.36191 0.30812

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.424 0.000
C2 1.165 -0.354 0.000
N3 -1.197 -0.160 0.000
H4 0.119 1.512 0.000
H5 2.150 0.098 0.000
H6 1.082 -1.434 0.000
H7 -1.966 0.524 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40081.33151.09442.17462.15011.9682
C21.40082.36982.13871.08331.08373.2514
N31.33152.36982.12733.35662.61081.0289
H41.09442.13872.12732.47483.09932.3069
H52.17461.08333.35662.47481.86734.1377
H62.15011.08372.61083.09931.86733.6223
H71.96823.25141.02892.30694.13773.6223

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.669 C1 C2 H6 119.312
C1 N3 H7 112.356 C2 C1 N3 120.283
C2 C1 H4 117.471 N3 C1 H4 122.246
H5 C2 H6 119.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.007      
2 C -0.235      
3 N -0.472      
4 H 0.133      
5 H 0.143      
6 H 0.163      
7 H 0.260      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.012 1.837 0.000 2.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.625 -3.116 0.000
y -3.116 -18.167 0.000
z 0.000 0.000 -20.075
Traceless
 xyz
x 2.496 -3.116 0.000
y -3.116 0.183 0.000
z 0.000 0.000 -2.679
Polar
3z2-r2-5.357
x2-y21.542
xy-3.116
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.354 -0.356 0.000
y -0.356 3.921 0.000
z 0.000 0.000 1.565


<r2> (average value of r2) Å2
<r2> 45.898
(<r2>)1/2 6.775

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-133.054672
Energy at 298.15K-133.058872
HF Energy-132.966529
Nuclear repulsion energy64.391426
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/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' 3343 3343 26.92      
2 A' 3294 3294 10.93      
3 A' 3189 3189 12.52      
4 A' 3181 3181 10.99      
5 A' 1542 1542 5.54      
6 A' 1480 1480 2.94      
7 A' 1390 1390 21.59      
8 A' 1210 1210 27.41      
9 A' 1160 1160 44.90      
10 A' 1017 1017 0.41      
11 A' 497 497 9.60      
12 A" 1103 1103 59.69      
13 A" 843 843 83.27      
14 A" 711 711 13.68      
15 A" 509 509 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 12234.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12234.0 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/6-31G
ABC
1.95731 0.36147 0.30512

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.449 0.000
C2 1.146 -0.361 0.000
N3 -1.268 0.043 0.000
H4 0.136 1.529 0.000
H5 2.140 0.071 0.000
H6 1.069 -1.444 0.000
H7 -1.344 -0.988 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40351.33191.08812.17362.17431.9677
C21.40352.44822.14231.08361.08662.5680
N31.33192.44822.04453.40892.77031.0339
H41.08812.14232.04452.47843.11592.9197
H52.17361.08363.40892.47841.85583.6415
H62.17431.08662.77033.11591.85582.4552
H71.96772.56801.03392.91973.64152.4552

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.313 C1 C2 H6 121.136
C1 N3 H7 111.938 C2 C1 N3 127.009
C2 C1 H4 118.047 N3 C1 H4 114.944
H5 C2 H6 117.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.012      
2 C -0.265      
3 N -0.456      
4 H 0.160      
5 H 0.151      
6 H 0.146      
7 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.314 -1.237 0.000 2.624
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.370 2.430 0.000
y 2.430 -16.362 0.000
z 0.000 0.000 -20.098
Traceless
 xyz
x -3.140 2.430 0.000
y 2.430 4.373 0.000
z 0.000 0.000 -1.233
Polar
3z2-r2-2.465
x2-y2-5.008
xy2.430
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.975 0.026 0.000
y 0.026 4.129 0.000
z 0.000 0.000 1.564


<r2> (average value of r2) Å2
<r2> 46.142
(<r2>)1/2 6.793