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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: BLYP/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 BLYP/STO-3G
 hartrees
Energy at 0K-131.529569
Energy at 298.15K-131.533430
HF Energy-131.529569
Nuclear repulsion energy62.598428
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 BLYP/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' 3455 3196 0.04      
2 A' 3292 3046 13.42      
3 A' 3257 3014 17.15      
4 A' 3213 2973 16.07      
5 A' 1580 1462 4.19      
6 A' 1489 1377 14.07      
7 A' 1376 1273 5.23      
8 A' 1190 1101 6.55      
9 A' 1117 1033 1.42      
10 A' 959 888 0.66      
11 A' 453 419 5.77      
12 A" 993 918 1.66      
13 A" 799 739 9.71      
14 A" 610 565 42.02      
15 A" 552 511 23.86      

Unscaled Zero Point Vibrational Energy (zpe) 12167.5 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 11257.4 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 BLYP/STO-3G
ABC
1.91220 0.34478 0.29211

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.434 0.000
C2 1.198 -0.305 0.000
N3 -1.238 -0.242 0.000
H4 0.078 1.548 0.000
H5 2.184 0.194 0.000
H6 1.178 -1.410 0.000
H7 -1.965 0.581 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40781.41031.11652.19712.18821.9707
C21.40782.43692.16541.10481.10513.2852
N31.41032.43692.22113.44942.68341.0984
H41.11652.16542.22112.50393.15592.2599
H52.19711.10483.44942.50391.89324.1671
H62.18821.10512.68343.15591.89323.7208
H71.97073.28521.09842.25994.16713.7208

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.486 C1 C2 H6 120.618
C1 N3 H7 102.831 C2 C1 N3 119.698
C2 C1 H4 117.680 N3 C1 H4 122.623
H5 C2 H6 117.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.021      
2 C -0.123      
3 N -0.227      
4 H 0.069      
5 H 0.081      
6 H 0.090      
7 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.790 1.436 0.000 1.638
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.113 -2.368 0.000
y -2.368 -16.639 0.000
z 0.000 0.000 -17.966
Traceless
 xyz
x 1.190 -2.368 0.000
y -2.368 0.400 0.000
z 0.000 0.000 -1.590
Polar
3z2-r2-3.180
x2-y20.526
xy-2.368
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.465 -0.473 0.000
y -0.473 2.293 0.000
z 0.000 0.000 0.720


<r2> (average value of r2) Å2
<r2> 46.782
(<r2>)1/2 6.840

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-131.530850
Energy at 298.15K-131.534694
HF Energy-131.530850
Nuclear repulsion energy62.624032
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 BLYP/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' 3435 3179 0.06      
2 A' 3306 3059 1.01      
3 A' 3274 3029 6.94      
4 A' 3210 2970 46.15      
5 A' 1571 1453 0.80      
6 A' 1502 1389 6.47      
7 A' 1389 1285 17.05      
8 A' 1206 1115 15.02      
9 A' 1087 1006 4.46      
10 A' 986 912 2.74      
11 A' 466 431 4.56      
12 A" 1046 968 21.73      
13 A" 792 733 23.69      
14 A" 659 610 12.87      
15 A" 461 427 5.24      

Unscaled Zero Point Vibrational Energy (zpe) 12194.9 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 11282.7 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 BLYP/STO-3G
ABC
1.86627 0.34279 0.28960

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.458 0.000
C2 1.179 -0.312 0.000
N3 -1.328 -0.011 0.000
H4 0.096 1.567 0.000
H5 2.179 0.158 0.000
H6 1.141 -1.418 0.000
H7 -1.195 -1.105 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40791.40821.11262.19972.19541.9676
C21.40792.52432.16791.10541.10662.5030
N31.40822.52432.12563.51092.84071.1011
H41.11262.16792.12562.51423.16172.9672
H52.19971.10543.51092.51421.88743.6032
H62.19541.10662.84073.16171.88742.3570
H71.96762.50301.10112.96723.60322.3570

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.681 C1 C2 H6 121.181
C1 N3 H7 102.587 C2 C1 N3 127.368
C2 C1 H4 118.182 N3 C1 H4 114.450
H5 C2 H6 117.138
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.020      
2 C -0.133      
3 N -0.221      
4 H 0.083      
5 H 0.085      
6 H 0.078      
7 H 0.129      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.774 -0.837 0.000 1.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.567 1.298 0.000
y 1.298 -15.335 0.000
z 0.000 0.000 -17.975
Traceless
 xyz
x -2.912 1.298 0.000
y 1.298 3.436 0.000
z 0.000 0.000 -0.524
Polar
3z2-r2-1.048
x2-y2-4.232
xy1.298
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.921 0.045 0.000
y 0.045 2.637 0.000
z 0.000 0.000 0.690


<r2> (average value of r2) Å2
<r2> 46.724
(<r2>)1/2 6.835