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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: LSDA/6-31G(2df,p)

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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-132.551522
Energy at 298.15K-132.555619
HF Energy-132.551522
Nuclear repulsion energy64.991548
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/6-31G(2df,p)
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' 3386 3332 0.57      
2 A' 3215 3164 0.64      
3 A' 3098 3048 0.38      
4 A' 2967 2920 44.78      
5 A' 1497 1473 1.95      
6 A' 1418 1395 9.23      
7 A' 1317 1296 36.74      
8 A' 1236 1216 5.36      
9 A' 1107 1089 32.57      
10 A' 951 936 14.48      
11 A' 465 457 10.36      
12 A" 1015 998 0.09      
13 A" 808 795 12.15      
14 A" 627 617 86.66      
15 A" 517 509 11.40      

Unscaled Zero Point Vibrational Energy (zpe) 11811.4 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 11622.4 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/6-31G(2df,p)
ABC
2.08100 0.37074 0.31468

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
C2 1.146 -0.367 0.000
N3 -1.184 -0.144 0.000
H4 0.142 1.515 0.000
H5 2.145 0.074 0.000
H6 1.039 -1.456 0.000
H7 -1.915 0.583 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.38841.31001.10772.17252.14101.9222
C21.38842.34112.13291.09211.09383.2053
N31.31002.34112.12393.33672.58151.0309
H41.10772.13292.12392.46753.10292.2583
H52.17251.09213.33672.46751.88754.0921
H62.14101.09382.58153.10291.88753.5895
H71.92223.20531.03092.25834.09213.5895

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.842 C1 C2 H6 118.731
C1 N3 H7 109.820 C2 C1 N3 120.335
C2 C1 H4 116.962 N3 C1 H4 122.703
H5 C2 H6 119.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.013      
2 C -0.312      
3 N -0.382      
4 H 0.110      
5 H 0.158      
6 H 0.162      
7 H 0.251      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.002 1.467 0.000 1.777
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.518 -2.589 0.000
y -2.589 -17.494 0.000
z 0.000 0.000 -19.785
Traceless
 xyz
x 2.122 -2.589 0.000
y -2.589 0.657 0.000
z 0.000 0.000 -2.779
Polar
3z2-r2-5.559
x2-y20.976
xy-2.589
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.613 -0.482 0.000
y -0.482 4.338 0.000
z 0.000 0.000 2.239


<r2> (average value of r2) Å2
<r2> 45.022
(<r2>)1/2 6.710

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-132.551668
Energy at 298.15K-132.555738
HF Energy-132.551668
Nuclear repulsion energy65.012474
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/6-31G(2df,p)
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' 3317 3264 5.46      
2 A' 3189 3138 3.39      
3 A' 3077 3028 1.25      
4 A' 3033 2985 16.89      
5 A' 1469 1445 3.14      
6 A' 1427 1404 8.55      
7 A' 1351 1329 6.87      
8 A' 1234 1214 24.61      
9 A' 1135 1116 53.17      
10 A' 950 934 1.71      
11 A' 476 468 8.50      
12 A" 1045 1028 36.81      
13 A" 813 800 60.83      
14 A" 648 637 9.40      
15 A" 445 438 0.98      

Unscaled Zero Point Vibrational Energy (zpe) 11803.5 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 11614.7 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 LSDA/6-31G(2df,p)
ABC
1.95701 0.37325 0.31347

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.121 -0.373 0.000
N3 -1.251 0.060 0.000
H4 0.165 1.538 0.000
H5 2.136 0.033 0.000
H6 1.003 -1.463 0.000
H7 -1.276 -0.976 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.38911.30911.10342.17622.15731.9113
C21.38912.41112.13691.09331.09622.4719
N31.30912.41112.04663.38722.72021.0364
H41.10342.13692.04662.48033.11572.8977
H52.17621.09333.38722.48031.87643.5584
H62.15731.09622.72023.11571.87642.3307
H71.91132.47191.03642.89773.55842.3307

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.033 C1 C2 H6 120.004
C1 N3 H7 108.589 C2 C1 N3 126.631
C2 C1 H4 117.574 N3 C1 H4 115.795
H5 C2 H6 117.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.041      
2 C -0.349      
3 N -0.376      
4 H 0.135      
5 H 0.161      
6 H 0.151      
7 H 0.237      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.048 -0.994 0.000 2.277
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.371 1.926 0.000
y 1.926 -16.073 0.000
z 0.000 0.000 -19.796
Traceless
 xyz
x -2.437 1.926 0.000
y 1.926 4.011 0.000
z 0.000 0.000 -1.574
Polar
3z2-r2-3.149
x2-y2-4.299
xy1.926
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.246 -0.100 0.000
y -0.100 4.556 0.000
z 0.000 0.000 2.250


<r2> (average value of r2) Å2
<r2> 44.946
(<r2>)1/2 6.704