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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS cis 2A"
1 2 yes CS trans 2A"

Conformer 1 (CS cis)

Jump to S1C2
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-131.600030
Energy at 298.15K-131.603975
HF Energy-131.600030
Nuclear repulsion energy63.169365
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/STO-3G
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' 3560 3177 0.52      
2 A' 3418 3050 24.26      
3 A' 3393 3028 7.80      
4 A' 3354 2993 6.28      
5 A' 1621 1447 4.55      
6 A' 1528 1364 15.78      
7 A' 1413 1261 6.40      
8 A' 1227 1095 8.91      
9 A' 1130 1008 1.44      
10 A' 983 877 0.67      
11 A' 466 416 6.21      
12 A" 1031 920 1.37      
13 A" 837 747 10.93      
14 A" 646 576 41.11      
15 A" 570 508 28.85      

Unscaled Zero Point Vibrational Energy (zpe) 12588.2 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 11233.7 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/STO-3G
ABC
1.95336 0.35069 0.29731

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.430 0.000
C2 1.189 -0.300 0.000
N3 -1.226 -0.240 0.000
H4 0.068 1.535 0.000
H5 2.167 0.197 0.000
H6 1.170 -1.397 0.000
H7 -1.957 0.560 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39481.39681.10722.17922.16911.9610
C21.39482.41532.15011.09691.09733.2608
N31.39682.41532.19613.42052.66031.0833
H41.10722.15012.19612.48903.13212.2471
H52.17921.09693.42052.48901.88024.1393
H62.16911.09732.66033.13211.88023.6882
H71.96103.26081.08332.24714.13933.6882

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.526 C1 C2 H6 120.541
C1 N3 H7 103.786 C2 C1 N3 119.815
C2 C1 H4 118.029 N3 C1 H4 122.156
H5 C2 H6 117.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.021      
2 C -0.128      
3 N -0.237      
4 H 0.071      
5 H 0.083      
6 H 0.092      
7 H 0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.761 1.496 0.000 1.679
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.063 -2.433 0.000
y -2.433 -16.677 0.000
z 0.000 0.000 -17.928
Traceless
 xyz
x 1.239 -2.433 0.000
y -2.433 0.319 0.000
z 0.000 0.000 -1.559
Polar
3z2-r2-3.117
x2-y20.613
xy-2.433
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.279 -0.458 0.000
y -0.458 2.215 0.000
z 0.000 0.000 0.712


<r2> (average value of r2) Å2
<r2> 46.152
(<r2>)1/2 6.794

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-131.601152
Energy at 298.15K-131.605101
HF Energy-131.601152
Nuclear repulsion energy63.221368
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/STO-3G
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' 3544 3163 0.24      
2 A' 3419 3051 1.66      
3 A' 3387 3023 35.36      
4 A' 3379 3016 8.94      
5 A' 1612 1439 1.21      
6 A' 1536 1370 6.60      
7 A' 1424 1271 18.65      
8 A' 1239 1106 17.88      
9 A' 1103 984 3.97      
10 A' 1013 904 3.84      
11 A' 481 430 5.19      
12 A" 1079 962 21.33      
13 A" 829 740 24.21      
14 A" 685 611 16.72      
15 A" 511 456 6.90      

Unscaled Zero Point Vibrational Energy (zpe) 12620.5 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 11262.5 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 B3LYP/STO-3G
ABC
1.88447 0.35062 0.29561

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.458 0.000
C2 1.166 -0.308 0.000
N3 -1.312 -0.016 0.000
H4 0.093 1.558 0.000
H5 2.159 0.158 0.000
H6 1.126 -1.406 0.000
H7 -1.190 -1.095 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39461.39501.10422.18002.17691.9566
C21.39462.49492.15181.09711.09862.4844
N31.39502.49492.11043.47572.80601.0857
H41.10422.15182.11042.49553.13812.9474
H52.18001.09713.47572.49551.87413.5765
H62.17691.09862.80603.13811.87412.3371
H71.95662.48441.08572.94743.57652.3371

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.607 C1 C2 H6 121.198
C1 N3 H7 103.434 C2 C1 N3 126.856
C2 C1 H4 118.423 N3 C1 H4 114.721
H5 C2 H6 117.195
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.019      
2 C -0.138      
3 N -0.231      
4 H 0.085      
5 H 0.087      
6 H 0.080      
7 H 0.136      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.803 -0.872 0.000 2.002
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.674 1.357 0.000
y 1.357 -15.296 0.000
z 0.000 0.000 -17.937
Traceless
 xyz
x -3.058 1.357 0.000
y 1.357 3.509 0.000
z 0.000 0.000 -0.451
Polar
3z2-r2-0.903
x2-y2-4.378
xy1.357
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.724 0.045 0.000
y 0.045 2.568 0.000
z 0.000 0.000 0.682


<r2> (average value of r2) Å2
<r2> 46.029
(<r2>)1/2 6.784