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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-23.536501
Energy at 298.15K-23.540597
HF Energy-23.536501
Nuclear repulsion energy35.427236
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 B3LYP/CEP-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' 3441 3323 3.57      
2 A' 3256 3145 17.20      
3 A' 3157 3049 8.45      
4 A' 3053 2949 59.98      
5 A' 1508 1456 8.67      
6 A' 1425 1376 2.60      
7 A' 1345 1299 35.50      
8 A' 1234 1191 4.95      
9 A' 1117 1079 18.61      
10 A' 964 931 6.66      
11 A' 465 449 12.04      
12 A" 1025 989 1.71      
13 A" 783 756 21.57      
14 A" 665 642 144.46      
15 A" 514 496 7.81      

Unscaled Zero Point Vibrational Energy (zpe) 11975.5 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 11564.7 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 B3LYP/CEP-31G*
ABC
2.02187 0.35433 0.30149

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.427 0.000
C2 1.172 -0.394 0.000
N3 -1.214 -0.130 0.000
H4 0.149 1.523 0.000
H5 2.174 0.046 0.000
H6 1.064 -1.484 0.000
H7 -1.922 0.621 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.43061.33521.10602.20712.18721.9313
C21.43062.39972.17281.09491.09503.2554
N31.33522.39972.14173.39212.65001.0320
H41.10602.17282.14172.50653.14302.2582
H52.20711.09493.39212.50651.89004.1357
H62.18721.09502.65003.14301.89003.6532
H71.93133.25541.03202.25824.13573.6532

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.264 C1 C2 H6 119.405
C1 N3 H7 108.674 C2 C1 N3 120.332
C2 C1 H4 117.295 N3 C1 H4 122.373
H5 C2 H6 119.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.317      
2 C -0.397      
3 N -0.172      
4 H 0.212      
5 H 0.207      
6 H 0.224      
7 H 0.243      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.213 1.752 0.000 2.131
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.731 -2.861 0.000
y -2.861 -17.135 0.000
z 0.000 0.000 -20.275
Traceless
 xyz
x 1.974 -2.861 0.000
y -2.861 1.368 0.000
z 0.000 0.000 -3.342
Polar
3z2-r2-6.684
x2-y20.404
xy-2.861
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.555 -0.639 0.000
y -0.639 3.920 0.000
z 0.000 0.000 2.158


<r2> (average value of r2) Å2
<r2> 40.043
(<r2>)1/2 6.328

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYP/CEP-31G*
 hartrees
Energy at 0K-23.536062
Energy at 298.15K-23.540142
HF Energy-23.536062
Nuclear repulsion energy35.485911
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 B3LYP/CEP-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' 3400 3284 12.71      
2 A' 3238 3127 23.84      
3 A' 3142 3034 7.97      
4 A' 3124 3017 25.20      
5 A' 1494 1442 5.15      
6 A' 1428 1379 7.84      
7 A' 1351 1305 9.19      
8 A' 1232 1190 30.53      
9 A' 1136 1097 24.41      
10 A' 953 921 1.49      
11 A' 472 456 8.52      
12 A" 1063 1026 64.39      
13 A" 789 762 89.89      
14 A" 666 643 0.79      
15 A" 474 458 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 11981.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 11570.8 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 B3LYP/CEP-31G*
ABC
1.90831 0.35545 0.29964

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.459 0.000
C2 1.148 -0.400 0.000
N3 -1.279 0.077 0.000
H4 0.175 1.546 0.000
H5 2.163 0.013 0.000
H6 1.034 -1.491 0.000
H7 -1.305 -0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.43381.33521.10082.20832.20721.9265
C21.43382.47382.17541.09571.09702.5161
N31.33522.47382.06723.44282.79451.0349
H41.10082.17542.06722.50993.15592.9086
H52.20831.09573.44282.50991.88083.6017
H62.20721.09702.79453.15591.88082.3994
H71.92652.51611.03492.90863.60172.3994

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.042 C1 C2 H6 120.831
C1 N3 H7 108.078 C2 C1 N3 126.565
C2 C1 H4 117.644 N3 C1 H4 115.790
H5 C2 H6 118.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.336      
2 C -0.423      
3 N -0.103      
4 H 0.223      
5 H 0.210      
6 H 0.207      
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
  2.307 -1.102 0.000 2.556
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.797 2.393 0.000
y 2.393 -15.819 0.000
z 0.000 0.000 -20.315
Traceless
 xyz
x -2.730 2.393 0.000
y 2.393 4.737 0.000
z 0.000 0.000 -2.006
Polar
3z2-r2-4.013
x2-y2-4.978
xy2.393
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.250 -0.367 0.000
y -0.367 4.136 0.000
z 0.000 0.000 2.196


<r2> (average value of r2) Å2
<r2> 39.833
(<r2>)1/2 6.311