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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-133.128714
Energy at 298.15K-133.132811
HF Energy-133.128714
Nuclear repulsion energy64.423533
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 PBEPBEultrafine/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' 3355 3309 3.21      
2 A' 3216 3172 4.74      
3 A' 3105 3062 2.83      
4 A' 2970 2929 55.51      
5 A' 1491 1470 4.03      
6 A' 1426 1407 2.26      
7 A' 1325 1307 36.98      
8 A' 1243 1226 6.15      
9 A' 1103 1088 23.17      
10 A' 963 950 11.40      
11 A' 472 465 10.36      
12 A" 1013 999 0.04      
13 A" 784 774 10.46      
14 A" 639 631 99.40      
15 A" 517 509 6.01      

Unscaled Zero Point Vibrational Energy (zpe) 11810.4 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 11648.6 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 PBEPBEultrafine/6-31G**
ABC
2.05102 0.36277 0.30825

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/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
C11.40591.32511.10722.18542.16241.9241
C21.40592.36962.14661.09221.09303.2260
N31.32512.36962.13813.36282.61771.0336
H41.10722.14662.13812.47783.11862.2567
H52.18541.09223.36282.47781.88414.1071
H62.16241.09302.61773.11861.88413.6230
H71.92413.22601.03362.25674.10713.6230

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.543 C1 C2 H6 119.325
C1 N3 H7 108.692 C2 C1 N3 120.351
C2 C1 H4 116.842 N3 C1 H4 122.807
H5 C2 H6 119.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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-y20.904
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> 45.694
(<r2>)1/2 6.760

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBEultrafine/6-31G**
 hartrees
Energy at 0K-133.128661
Energy at 298.15K-133.132726
HF Energy-133.128661
Nuclear repulsion energy64.390865
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 PBEPBEultrafine/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' 3293 3248 17.11      
2 A' 3192 3149 9.56      
3 A' 3085 3043 4.64      
4 A' 3042 3000 24.78      
5 A' 1467 1447 4.45      
6 A' 1426 1407 4.22      
7 A' 1364 1345 9.50      
8 A' 1229 1212 29.72      
9 A' 1125 1109 33.71      
10 A' 959 946 0.61      
11 A' 476 469 7.34      
12 A" 1049 1034 43.75      
13 A" 790 779 60.10      
14 A" 649 640 7.83      
15 A" 454 448 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 11800.0 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 11638.4 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 PBEPBEultrafine/6-31G**
ABC
1.95879 0.36207 0.30558

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/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 -1.299 -0.968 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40801.32361.10252.18842.18071.9197
C21.40802.44942.14871.09311.09532.5058
N31.32362.44942.05373.41832.77321.0384
H41.10252.14872.05372.48473.13062.9022
H52.18841.09313.41832.48471.87353.5898
H62.18071.09532.77323.13061.87352.3875
H71.91972.50581.03842.90223.58982.3875

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.571 C1 C2 H6 120.665
C1 N3 H7 108.125 C2 C1 N3 127.430
C2 C1 H4 117.197 N3 C1 H4 115.372
H5 C2 H6 117.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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 2.320
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.454 2.010 0.000
y 2.010 -16.200 0.000
z 0.000 0.000 -19.806
Traceless
 xyz
x -2.451 2.010 0.000
y 2.010 3.930 0.000
z 0.000 0.000 -1.479
Polar
3z2-r2-2.958
x2-y2-4.254
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> 45.778
(<r2>)1/2 6.766