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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: LSDA/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 LSDA/6-311G**
 hartrees
Energy at 0K-132.582998
Energy at 298.15K-132.587108
HF Energy-132.582998
Nuclear repulsion energy65.064881
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 LSDA/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' 3380 3338 1.19      
2 A' 3195 3156 0.94      
3 A' 3079 3041 0.71      
4 A' 2947 2911 52.07      
5 A' 1498 1480 2.18      
6 A' 1417 1400 11.87      
7 A' 1318 1302 45.90      
8 A' 1233 1217 5.82      
9 A' 1108 1095 33.79      
10 A' 955 943 13.26      
11 A' 475 469 11.50      
12 A" 1014 1002 0.16      
13 A" 807 797 15.98      
14 A" 630 622 105.98      
15 A" 512 506 14.26      

Unscaled Zero Point Vibrational Energy (zpe) 11783.9 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 11638.9 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 LSDA/6-311G**
ABC
2.08136 0.37197 0.31557

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.145 -0.368 0.000
N3 -1.181 -0.144 0.000
H4 0.141 1.515 0.000
H5 2.144 0.071 0.000
H6 1.029 -1.455 0.000
H7 -1.914 0.581 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.38781.30751.10752.17212.13581.9212
C21.38782.33722.13361.09151.09333.2029
N31.30752.33722.12133.33282.57041.0306
H41.10752.13362.12132.46973.09992.2574
H52.17211.09153.33282.46971.88984.0906
H62.13581.09332.57043.09991.88983.5791
H71.92123.20291.03062.25744.09063.5791

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.902 C1 C2 H6 118.338
C1 N3 H7 109.947 C2 C1 N3 120.227
C2 C1 H4 117.093 N3 C1 H4 122.680
H5 C2 H6 119.760
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.073      
2 C -0.231      
3 N -0.316      
4 H 0.117      
5 H 0.151      
6 H 0.159      
7 H 0.193      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.964 1.597 0.000 1.866
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.742 -2.762 0.000
y -2.762 -17.840 0.000
z 0.000 0.000 -20.344
Traceless
 xyz
x 2.349 -2.762 0.000
y -2.762 0.703 0.000
z 0.000 0.000 -3.052
Polar
3z2-r2-6.105
x2-y21.097
xy-2.762
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.791 -0.469 0.000
y -0.469 4.548 0.000
z 0.000 0.000 2.352


<r2> (average value of r2) Å2
<r2> 45.165
(<r2>)1/2 6.720

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-132.582504
Energy at 298.15K-132.586577
HF Energy-132.582504
Nuclear repulsion energy65.059586
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 LSDA/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' 3307 3266 5.84      
2 A' 3171 3132 4.17      
3 A' 3061 3023 1.90      
4 A' 3014 2977 17.95      
5 A' 1466 1448 5.97      
6 A' 1426 1408 8.77      
7 A' 1350 1333 7.81      
8 A' 1231 1216 32.30      
9 A' 1135 1121 49.31      
10 A' 949 938 1.71      
11 A' 480 474 8.70      
12 A" 1041 1028 54.35      
13 A" 813 803 74.05      
14 A" 640 632 8.51      
15 A" 443 438 1.20      

Unscaled Zero Point Vibrational Energy (zpe) 11763.1 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 11618.4 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 LSDA/6-311G**
ABC
1.96124 0.37366 0.31386

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.120 -0.375 0.000
N3 -1.249 0.063 0.000
H4 0.165 1.536 0.000
H5 2.133 0.035 0.000
H6 1.003 -1.464 0.000
H7 -1.278 -0.974 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.38891.30691.10282.17262.15771.9101
C21.38892.40992.13671.09251.09562.4721
N31.30692.40992.04273.38292.72151.0366
H41.10282.13672.04272.47583.11552.8952
H52.17261.09253.38292.47581.87703.5572
H62.15771.09562.72153.11551.87702.3336
H71.91012.47211.03662.89523.55722.3336

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.762 C1 C2 H6 120.093
C1 N3 H7 108.637 C2 C1 N3 126.716
C2 C1 H4 117.625 N3 C1 H4 115.659
H5 C2 H6 118.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.071      
2 C -0.263      
3 N -0.296      
4 H 0.150      
5 H 0.153      
6 H 0.150      
7 H 0.176      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.102 -1.059 0.000 2.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.865 2.099 0.000
y 2.099 -16.290 0.000
z 0.000 0.000 -20.345
Traceless
 xyz
x -2.547 2.099 0.000
y 2.099 4.315 0.000
z 0.000 0.000 -1.768
Polar
3z2-r2-3.536
x2-y2-4.575
xy2.099
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.505 -0.171 0.000
y -0.171 4.650 0.000
z 0.000 0.000 2.375


<r2> (average value of r2) Å2
<r2> 45.167
(<r2>)1/2 6.721