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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-132.492748
Energy at 298.15K-132.497014
HF Energy-132.492748
Nuclear repulsion energy65.025021
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 HF/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' 3724 3368 1.19      
2 A' 3412 3086 12.90      
3 A' 3308 2992 10.08      
4 A' 3255 2944 47.92      
5 A' 1635 1479 13.68      
6 A' 1565 1416 9.79      
7 A' 1439 1302 28.97      
8 A' 1264 1143 13.14      
9 A' 1176 1063 21.71      
10 A' 1060 959 3.04      
11 A' 516 467 12.43      
12 A" 1068 966 0.12      
13 A" 811 734 14.61      
14 A" 720 651 124.73      
15 A" 564 510 11.88      

Unscaled Zero Point Vibrational Energy (zpe) 12758.9 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 11539.1 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 HF/6-311G*
ABC
2.11662 0.36627 0.31224

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.157 -0.363 0.000
N3 -1.193 -0.147 0.000
H4 0.110 1.495 0.000
H5 2.133 0.085 0.000
H6 1.077 -1.434 0.000
H7 -1.911 0.554 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39521.31981.08262.15932.14191.9159
C21.39522.35962.13201.07411.07403.2018
N31.31982.35962.09563.33452.60961.0036
H41.08262.13202.09562.46663.08402.2288
H52.15931.07413.33452.46661.84934.0716
H62.14191.07402.60963.08401.84933.5891
H71.91593.20181.00362.22884.07163.5891

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.413 C1 C2 H6 119.757
C1 N3 H7 110.356 C2 C1 N3 120.680
C2 C1 H4 118.182 N3 C1 H4 121.139
H5 C2 H6 118.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.064      
2 C -0.424      
3 N -0.478      
4 H 0.198      
5 H 0.228      
6 H 0.242      
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
  0.797 1.772 0.000 1.942
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.784 -2.963 0.000
y -2.963 -17.822 0.000
z 0.000 0.000 -20.396
Traceless
 xyz
x 2.325 -2.963 0.000
y -2.963 0.768 0.000
z 0.000 0.000 -3.093
Polar
3z2-r2-6.186
x2-y21.038
xy-2.963
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.689 -0.307 0.000
y -0.307 3.860 0.000
z 0.000 0.000 2.195


<r2> (average value of r2) Å2
<r2> 45.408
(<r2>)1/2 6.739

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-132.491850
Energy at 298.15K-132.496121
HF Energy-132.491850
Nuclear repulsion energy65.053616
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 HF/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' 3688 3335 4.65      
2 A' 3396 3071 19.39      
3 A' 3310 2993 20.97      
4 A' 3292 2978 15.32      
5 A' 1625 1469 5.42      
6 A' 1566 1416 3.32      
7 A' 1435 1298 47.25      
8 A' 1270 1149 9.56      
9 A' 1194 1080 29.45      
10 A' 1047 947 1.04      
11 A' 523 473 10.71      
12 A" 1096 991 63.72      
13 A" 820 741 80.18      
14 A" 720 651 7.23      
15 A" 553 500 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 12766.5 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 11546.0 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 HF/6-311G*
ABC
1.96484 0.37070 0.31186

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.454 0.000
C2 1.129 -0.368 0.000
N3 -1.255 0.045 0.000
H4 0.144 1.523 0.000
H5 2.119 0.048 0.000
H6 1.038 -1.441 0.000
H7 -1.290 -0.961 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39681.32021.07872.15802.16031.9147
C21.39682.42002.13261.07401.07652.4910
N31.32022.42002.03513.37462.73221.0062
H41.07872.13262.03512.46583.09572.8680
H52.15801.07403.37462.46581.84003.5557
H62.16031.07652.73223.09571.84002.3770
H71.91472.49101.00622.86803.55572.3770

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.157 C1 C2 H6 121.180
C1 N3 H7 110.048 C2 C1 N3 125.895
C2 C1 H4 118.400 N3 C1 H4 115.705
H5 C2 H6 117.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.030      
2 C -0.468      
3 N -0.484      
4 H 0.227      
5 H 0.233      
6 H 0.232      
7 H 0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.020 -1.132 0.000 2.315
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.125 2.274 0.000
y 2.274 -16.174 0.000
z 0.000 0.000 -20.393
Traceless
 xyz
x -2.842 2.274 0.000
y 2.274 4.585 0.000
z 0.000 0.000 -1.743
Polar
3z2-r2-3.486
x2-y2-4.951
xy2.274
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.378 -0.060 0.000
y -0.060 4.020 0.000
z 0.000 0.000 2.213


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