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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-133.128717
Energy at 298.15K-133.132814
HF Energy-133.128717
Nuclear repulsion energy64.424162
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 PBEPBE/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' 3354 3308 3.21      
2 A' 3217 3173 4.73      
3 A' 3106 3063 2.85      
4 A' 2969 2929 55.49      
5 A' 1490 1470 4.07      
6 A' 1426 1407 2.24      
7 A' 1325 1307 37.12      
8 A' 1243 1226 6.08      
9 A' 1104 1088 23.12      
10 A' 964 951 11.35      
11 A' 472 466 10.35      
12 A" 1012 998 0.05      
13 A" 785 774 10.12      
14 A" 642 633 100.05      
15 A" 516 509 5.71      

Unscaled Zero Point Vibrational Energy (zpe) 11812.0 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 11650.1 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 PBEPBE/6-31G**
ABC
2.05088 0.36279 0.30826

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
C2 1.158 -0.376 0.000
N3 -1.200 -0.142 0.000
H4 0.148 1.518 0.000
H5 2.157 0.067 0.000
H6 1.059 -1.464 0.000
H7 -1.915 0.604 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40581.32511.10722.18532.16241.9241
C21.40582.36952.14661.09221.09303.2260
N31.32512.36952.13813.36272.61761.0336
H41.10722.14662.13812.47793.11862.2568
H52.18531.09223.36272.47791.88414.1071
H62.16241.09302.61763.11861.88413.6229
H71.92413.22601.03362.25684.10713.6229

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.542 C1 C2 H6 119.326
C1 N3 H7 108.695 C2 C1 N3 120.346
C2 C1 H4 116.849 N3 C1 H4 122.805
H5 C2 H6 119.132
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.073      
2 C -0.209      
3 N -0.451      
4 H 0.092      
5 H 0.124      
6 H 0.138      
7 H 0.234      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.023 1.507 0.000 1.822
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.636 -2.715 0.000
y -2.715 -17.541 0.000
z 0.000 0.000 -19.792
Traceless
 xyz
x 2.030 -2.715 0.000
y -2.715 0.673 0.000
z 0.000 0.000 -2.703
Polar
3z2-r2-5.406
x2-y20.905
xy-2.715
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.567 -0.474 0.000
y -0.474 4.230 0.000
z 0.000 0.000 1.819


<r2> (average value of r2) Å2
<r2> 45.693
(<r2>)1/2 6.760

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBE/6-31G**
 hartrees
Energy at 0K-133.128662
Energy at 298.15K-133.132729
HF Energy-133.128662
Nuclear repulsion energy64.391509
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 PBEPBE/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' 3292 3247 17.08      
2 A' 3193 3150 9.58      
3 A' 3087 3044 4.65      
4 A' 3042 3000 24.75      
5 A' 1467 1447 4.45      
6 A' 1426 1407 4.26      
7 A' 1365 1346 9.83      
8 A' 1229 1212 29.99      
9 A' 1126 1110 33.18      
10 A' 959 946 0.60      
11 A' 478 471 7.26      
12 A" 1048 1034 43.79      
13 A" 790 779 60.10      
14 A" 649 640 7.79      
15 A" 454 448 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 11802.5 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 11640.8 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 PBEPBE/6-31G**
ABC
1.95862 0.36209 0.30560

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.138 -0.383 0.000
N3 -1.269 0.070 0.000
H4 0.170 1.535 0.000
H5 2.149 0.033 0.000
H6 1.035 -1.473 0.000
H7 -1.298 -0.968 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40801.32361.10242.18842.18061.9197
C21.40802.44932.14871.09311.09532.5057
N31.32362.44932.05373.41822.77311.0384
H41.10242.14872.05372.48483.13052.9022
H52.18841.09313.41822.48481.87353.5897
H62.18061.09532.77313.13051.87352.3873
H71.91972.50571.03842.90223.58972.3873

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.572 C1 C2 H6 120.663
C1 N3 H7 108.126 C2 C1 N3 127.424
C2 C1 H4 117.202 N3 C1 H4 115.374
H5 C2 H6 117.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.083      
2 C -0.234      
3 N -0.441      
4 H 0.117      
5 H 0.128      
6 H 0.124      
7 H 0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.066 -1.055 0.000 2.319
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.455 2.010 0.000
y 2.010 -16.200 0.000
z 0.000 0.000 -19.806
Traceless
 xyz
x -2.452 2.010 0.000
y 2.010 3.931 0.000
z 0.000 0.000 -1.479
Polar
3z2-r2-2.958
x2-y2-4.255
xy2.010
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.235 -0.093 0.000
y -0.093 4.418 0.000
z 0.000 0.000 1.820


<r2> (average value of r2) Å2
<r2> 45.777
(<r2>)1/2 6.766