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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*
 hartrees
Energy at 0K-133.275145
Energy at 298.15K-133.279320
HF Energy-133.275145
Nuclear repulsion energy64.960107
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 B3PW91/6-311G*
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' 3463 3334 1.66      
2 A' 3269 3147 7.10      
3 A' 3159 3041 5.41      
4 A' 3045 2931 59.73      
5 A' 1525 1468 9.51      
6 A' 1466 1411 3.93      
7 A' 1370 1318 40.81      
8 A' 1264 1217 6.08      
9 A' 1121 1079 22.59      
10 A' 1001 963 9.31      
11 A' 490 471 12.27      
12 A" 1052 1013 0.01      
13 A" 806 776 10.75      
14 A" 680 655 122.57      
15 A" 529 509 7.02      

Unscaled Zero Point Vibrational Energy (zpe) 12119.0 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 11667.0 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 B3PW91/6-311G*
ABC
2.10036 0.36761 0.31285

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
C2 1.150 -0.377 0.000
N3 -1.190 -0.133 0.000
H4 0.142 1.504 0.000
H5 2.143 0.059 0.000
H6 1.050 -1.457 0.000
H7 -1.906 0.596 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39721.31061.09772.17202.14721.9143
C21.39722.35312.13471.08381.08453.2072
N31.31062.35312.11073.33822.60231.0214
H41.09772.13472.11072.46823.09752.2401
H52.17201.08383.33822.46821.86854.0837
H62.14721.08452.60233.09751.86853.5988
H71.91433.20721.02142.24014.08373.5988

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.693 C1 C2 H6 119.285
C1 N3 H7 109.718 C2 C1 N3 120.657
C2 C1 H4 117.159 N3 C1 H4 122.184
H5 C2 H6 119.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.072      
2 C -0.404      
3 N -0.463      
4 H 0.188      
5 H 0.227      
6 H 0.238      
7 H 0.285      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.033 1.655 0.000 1.951
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.705 -2.881 0.000
y -2.881 -17.567 0.000
z 0.000 0.000 -20.248
Traceless
 xyz
x 2.202 -2.881 0.000
y -2.881 0.910 0.000
z 0.000 0.000 -3.112
Polar
3z2-r2-6.223
x2-y20.862
xy-2.881
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.534 -0.432 0.000
y -0.432 4.246 0.000
z 0.000 0.000 2.232


<r2> (average value of r2) Å2
<r2> 45.310
(<r2>)1/2 6.731

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-133.274329
Energy at 298.15K-133.278483
HF Energy-133.274329
Nuclear repulsion energy64.941542
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 B3PW91/6-311G*
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' 3407 3280 12.75      
2 A' 3248 3127 12.51      
3 A' 3142 3025 6.51      
4 A' 3112 2996 27.35      
5 A' 1506 1450 6.37      
6 A' 1462 1408 4.33      
7 A' 1392 1340 13.19      
8 A' 1253 1206 38.43      
9 A' 1147 1104 28.68      
10 A' 990 953 0.74      
11 A' 493 475 8.57      
12 A" 1081 1040 59.08      
13 A" 817 787 75.98      
14 A" 679 654 4.55      
15 A" 486 468 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 12107.2 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 11655.6 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 B3PW91/6-311G*
ABC
1.97858 0.36903 0.31102

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.127 -0.382 0.000
N3 -1.255 0.069 0.000
H4 0.165 1.526 0.000
H5 2.131 0.028 0.000
H6 1.025 -1.464 0.000
H7 -1.301 -0.956 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39871.31051.09292.17202.16771.9123
C21.39872.42482.13721.08441.08692.4952
N31.31052.42482.03483.38672.74771.0257
H41.09292.13722.03482.47213.11162.8826
H52.17201.08443.38672.47211.85733.5705
H62.16771.08692.74773.11161.85732.3810
H71.91232.49521.02572.88263.57052.3810

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.499 C1 C2 H6 120.894
C1 N3 H7 109.277 C2 C1 N3 126.992
C2 C1 H4 117.607 N3 C1 H4 115.401
H5 C2 H6 117.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.050      
2 C -0.446      
3 N -0.456      
4 H 0.218      
5 H 0.230      
6 H 0.230      
7 H 0.274      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.145 -1.123 0.000 2.421
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.771 2.217 0.000
y 2.217 -16.101 0.000
z 0.000 0.000 -20.249
Traceless
 xyz
x -2.596 2.217 0.000
y 2.217 4.408 0.000
z 0.000 0.000 -1.813
Polar
3z2-r2-3.626
x2-y2-4.669
xy2.217
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.278 -0.166 0.000
y -0.166 4.357 0.000
z 0.000 0.000 2.246


<r2> (average value of r2) Å2
<r2> 45.348
(<r2>)1/2 6.734