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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-133.139689
Energy at 298.15K-133.143874
HF Energy-133.012708
Nuclear repulsion energy64.869533
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' 3459 3283 2.49      
2 A' 3323 3154 4.89      
3 A' 3215 3052 3.61      
4 A' 3103 2945 48.92      
5 A' 1544 1466 9.82      
6 A' 1495 1419 2.27      
7 A' 1391 1321 36.47      
8 A' 1271 1206 9.53      
9 A' 1119 1062 21.36      
10 A' 1015 963 10.22      
11 A' 494 469 12.00      
12 A" 1073 1018 0.56      
13 A" 803 762 7.33      
14 A" 698 663 115.71      
15 A" 534 507 3.80      

Unscaled Zero Point Vibrational Energy (zpe) 12268.3 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 11645.1 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 B2PLYP/6-31G*
ABC
2.08565 0.36699 0.31208

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 0.419 0.000
C2 1.151 -0.379 0.000
N3 -1.191 -0.134 0.000
H4 0.144 1.505 0.000
H5 2.143 0.055 0.000
H6 1.049 -1.458 0.000
H7 -1.908 0.597 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40141.31321.09532.17392.15021.9165
C21.40142.35522.13711.08251.08303.2117
N31.31322.35522.11403.33942.60181.0241
H41.09532.13712.11402.47003.09792.2442
H52.17391.08253.33942.47001.86654.0875
H62.15021.08302.60183.09791.86653.6009
H71.91653.21171.02412.24424.08753.6009

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.610 C1 C2 H6 119.321
C1 N3 H7 109.538 C2 C1 N3 120.328
C2 C1 H4 117.200 N3 C1 H4 122.472
H5 C2 H6 119.069
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 0.047      
2 C -0.303      
3 N -0.524      
4 H 0.136      
5 H 0.165      
6 H 0.181      
7 H 0.298      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.083 1.635 0.000 1.961
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.771 -2.835 0.000
y -2.835 -17.587 0.000
z 0.000 0.000 -19.902
Traceless
 xyz
x 1.974 -2.835 0.000
y -2.835 0.750 0.000
z 0.000 0.000 -2.724
Polar
3z2-r2-5.447
x2-y20.816
xy-2.835
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.279 -0.406 0.000
y -0.406 3.966 0.000
z 0.000 0.000 1.714


<r2> (average value of r2) Å2
<r2> 45.330
(<r2>)1/2 6.733

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-133.139383
Energy at 298.15K-133.143552
HF Energy-133.012252
Nuclear repulsion energy64.853560
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' 3406 3233 12.65      
2 A' 3303 3135 8.77      
3 A' 3198 3036 3.66      
4 A' 3172 3011 23.64      
5 A' 1536 1458 4.86      
6 A' 1484 1409 3.54      
7 A' 1409 1338 14.83      
8 A' 1260 1196 41.48      
9 A' 1148 1090 25.24      
10 A' 1006 955 0.23      
11 A' 499 474 8.69      
12 A" 1107 1050 48.01      
13 A" 814 773 72.80      
14 A" 698 663 3.96      
15 A" 495 470 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 12267.7 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 11644.5 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
1.97098 0.36799 0.31009

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 0.448 0.000
C2 1.129 -0.384 0.000
N3 -1.257 0.070 0.000
H4 0.167 1.526 0.000
H5 2.133 0.023 0.000
H6 1.022 -1.464 0.000
H7 -1.297 -0.957 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40301.31291.09072.17452.16881.9126
C21.40302.42922.13911.08301.08532.4929
N31.31292.42922.03683.39002.74781.0280
H41.09072.13912.03682.47433.11052.8828
H52.17451.08303.39002.47431.85623.5670
H62.16881.08532.74783.11051.85622.3741
H71.91262.49291.02802.88283.56702.3741

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.487 C1 C2 H6 120.756
C1 N3 H7 108.972 C2 C1 N3 126.843
C2 C1 H4 117.601 N3 C1 H4 115.555
H5 C2 H6 117.757
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 0.059      
2 C -0.331      
3 N -0.514      
4 H 0.160      
5 H 0.171      
6 H 0.166      
7 H 0.289      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.191 -1.099 0.000 2.451
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.754 2.141 0.000
y 2.141 -16.211 0.000
z 0.000 0.000 -19.915
Traceless
 xyz
x -2.691 2.141 0.000
y 2.141 4.124 0.000
z 0.000 0.000 -1.433
Polar
3z2-r2-2.865
x2-y2-4.544
xy2.141
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.946 -0.051 0.000
y -0.051 4.162 0.000
z 0.000 0.000 1.718


<r2> (average value of r2) Å2
<r2> 45.376
(<r2>)1/2 6.736