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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP/6-311G*

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/6-311G*
 hartrees
Energy at 0K-133.176835
Energy at 298.15K-133.181027
HF Energy-133.042389
Nuclear repulsion energy64.970130
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/6-311G*
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' 3480 3480 1.70      
2 A' 3294 3294 6.67      
3 A' 3182 3182 5.01      
4 A' 3075 3075 56.32      
5 A' 1532 1532 12.29      
6 A' 1483 1483 3.55      
7 A' 1385 1385 41.28      
8 A' 1264 1264 7.95      
9 A' 1108 1108 22.31      
10 A' 1012 1012 9.02      
11 A' 497 497 12.68      
12 A" 1074 1074 0.07      
13 A" 800 800 7.00      
14 A" 697 697 125.69      
15 A" 530 530 5.53      

Unscaled Zero Point Vibrational Energy (zpe) 12205.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12205.3 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/6-311G*
ABC
2.09764 0.36764 0.31281

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.150 -0.382 0.000
N3 -1.189 -0.129 0.000
H4 0.144 1.503 0.000
H5 2.142 0.048 0.000
H6 1.042 -1.459 0.000
H7 -1.904 0.599 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40101.30921.09502.17392.14671.9123
C21.40102.35342.13701.08151.08223.2076
N31.30922.35342.10803.33652.59801.0199
H41.09502.13702.10802.47153.09532.2388
H52.17391.08153.33652.47151.86604.0832
H62.14671.08222.59803.09531.86603.5936
H71.91233.20761.01992.23884.08323.5936

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.720 C1 C2 H6 119.097
C1 N3 H7 109.758 C2 C1 N3 120.491
C2 C1 H4 117.242 N3 C1 H4 122.267
H5 C2 H6 119.183
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.066      
2 C -0.398      
3 N -0.453      
4 H 0.183      
5 H 0.222      
6 H 0.231      
7 H 0.280      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.045 1.678 0.000 1.976
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.974 -2.862 0.000
y -2.862 -17.775 0.000
z 0.000 0.000 -20.401
Traceless
 xyz
x 2.114 -2.862 0.000
y -2.862 0.913 0.000
z 0.000 0.000 -3.027
Polar
3z2-r2-6.054
x2-y20.801
xy-2.862
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.493 -0.416 0.000
y -0.416 4.210 0.000
z 0.000 0.000 2.203


<r2> (average value of r2) Å2
<r2> 45.434
(<r2>)1/2 6.741

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B2PLYP/6-311G*
 hartrees
Energy at 0K-133.175972
Energy at 298.15K-133.180145
HF Energy-133.041476
Nuclear repulsion energy64.946021
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/6-311G*
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' 3422 3422 12.58      
2 A' 3274 3274 11.71      
3 A' 3166 3166 5.35      
4 A' 3143 3143 25.79      
5 A' 1521 1521 7.14      
6 A' 1472 1472 3.93      
7 A' 1401 1401 15.27      
8 A' 1254 1254 47.16      
9 A' 1134 1134 21.46      
10 A' 1000 1000 0.23      
11 A' 499 499 8.93      
12 A" 1101 1101 60.31      
13 A" 814 814 75.75      
14 A" 691 691 2.00      
15 A" 493 493 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 12192.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12192.8 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 B2PLYP/6-311G*
ABC
1.97527 0.36902 0.31093

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
C2 1.127 -0.386 0.000
N3 -1.254 0.072 0.000
H4 0.167 1.525 0.000
H5 2.130 0.020 0.000
H6 1.020 -1.465 0.000
H7 -1.300 -0.952 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40231.30971.09022.17282.16791.9100
C21.40232.42542.13911.08201.08452.4922
N31.30972.42542.03303.38512.74471.0243
H41.09022.13912.03302.47393.10962.8785
H52.17281.08203.38512.47391.85463.5650
H62.16791.08452.74473.10961.85462.3755
H71.91002.49221.02432.87853.56502.3755

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.455 C1 C2 H6 120.789
C1 N3 H7 109.230 C2 C1 N3 126.810
C2 C1 H4 117.686 N3 C1 H4 115.503
H5 C2 H6 117.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.045      
2 C -0.441      
3 N -0.446      
4 H 0.214      
5 H 0.225      
6 H 0.224      
7 H 0.269      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.166 -1.109 0.000 2.433
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.025 2.230 0.000
y 2.230 -16.336 0.000
z 0.000 0.000 -20.401
Traceless
 xyz
x -2.656 2.230 0.000
y 2.230 4.377 0.000
z 0.000 0.000 -1.721
Polar
3z2-r2-3.442
x2-y2-4.689
xy2.230
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.231 -0.136 0.000
y -0.136 4.327 0.000
z 0.000 0.000 2.217


<r2> (average value of r2) Å2
<r2> 45.476
(<r2>)1/2 6.744