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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: LSDA/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-132.561755
Energy at 298.15K-132.565865
HF Energy-132.561755
Nuclear repulsion energy64.754387
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/aug-cc-pVDZ
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' 3378 3340 3.43      
2 A' 3211 3175 0.62      
3 A' 3088 3053 0.75      
4 A' 2975 2942 41.62      
5 A' 1494 1478 4.18      
6 A' 1413 1397 8.97      
7 A' 1308 1293 36.95      
8 A' 1226 1212 3.21      
9 A' 1105 1093 29.47      
10 A' 951 940 13.67      
11 A' 470 465 11.75      
12 A" 1000 988 0.72      
13 A" 828 819 15.93      
14 A" 629 622 98.66      
15 A" 507 501 8.55      

Unscaled Zero Point Vibrational Energy (zpe) 11792.6 cm-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 11659.4 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/aug-cc-pVDZ
ABC
2.06045 0.36846 0.31256

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.151 -0.368 0.000
N3 -1.187 -0.146 0.000
H4 0.131 1.523 0.000
H5 2.152 0.081 0.000
H6 1.045 -1.463 0.000
H7 -1.925 0.577 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39361.31411.11242.17872.15231.9318
C21.39362.34782.14861.09801.10003.2178
N31.31412.34782.12633.34692.59171.0336
H41.11242.14862.12632.48323.12312.2632
H52.17871.09803.34692.48321.90024.1078
H62.15231.10002.59173.12311.90023.6038
H71.93183.21781.03362.26324.10783.6038

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.493 C1 C2 H6 118.865
C1 N3 H7 110.180 C2 C1 N3 120.216
C2 C1 H4 117.605 N3 C1 H4 122.178
H5 C2 H6 119.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.871      
2 C 0.533      
3 N -0.245      
4 H -0.444      
5 H -0.367      
6 H -0.371      
7 H 0.024      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.126 1.575 0.000 1.936
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.287 -2.885 0.000
y -2.885 -18.246 0.000
z 0.000 0.000 -20.749
Traceless
 xyz
x 2.210 -2.885 0.000
y -2.885 0.772 0.000
z 0.000 0.000 -2.982
Polar
3z2-r2-5.965
x2-y20.959
xy-2.885
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.785 -0.362 -0.000
y -0.362 5.396 -0.000
z -0.000 -0.000 3.887


<r2> (average value of r2) Å2
<r2> 45.781
(<r2>)1/2 6.766

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at LSDA/aug-cc-pVDZ
 hartrees
Energy at 0K-132.560714
Energy at 298.15K-132.564783
HF Energy-132.560714
Nuclear repulsion energy64.764048
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/aug-cc-pVDZ
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' 3306 3269 6.23      
2 A' 3189 3153 3.59      
3 A' 3070 3035 1.42      
4 A' 3034 3000 15.22      
5 A' 1468 1451 6.69      
6 A' 1414 1398 7.67      
7 A' 1335 1320 6.16      
8 A' 1224 1210 23.44      
9 A' 1129 1116 47.64      
10 A' 940 929 1.42      
11 A' 475 469 8.47      
12 A" 1031 1019 49.58      
13 A" 829 819 65.36      
14 A" 642 635 10.57      
15 A" 437 432 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 11760.8 cm-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 11628.0 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 LSDA/aug-cc-pVDZ
ABC
1.93300 0.37110 0.31133

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.450 0.000
C2 1.125 -0.375 0.000
N3 -1.254 0.059 0.000
H4 0.164 1.547 0.000
H5 2.143 0.038 0.000
H6 1.005 -1.471 0.000
H7 -1.285 -0.979 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39531.31321.10842.18272.16761.9224
C21.39532.41792.14881.09931.10192.4847
N31.31322.41792.05433.39722.72771.0393
H41.10842.14882.05432.48913.13212.9119
H52.18271.09933.39722.48911.89033.5765
H62.16761.10192.72773.13211.89032.3418
H71.92242.48471.03932.91193.57652.3418

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.637 C1 C2 H6 120.003
C1 N3 H7 109.054 C2 C1 N3 126.412
C2 C1 H4 117.789 N3 C1 H4 115.799
H5 C2 H6 118.360
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.685      
2 C 0.740      
3 N -0.203      
4 H -0.365      
5 H -0.385      
6 H -0.453      
7 H -0.018      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.235 -1.004 0.000 2.450
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.383 2.108 0.000
y 2.108 -16.593 0.000
z 0.000 0.000 -20.727
Traceless
 xyz
x -2.723 2.108 0.000
y 2.108 4.462 0.000
z 0.000 0.000 -1.739
Polar
3z2-r2-3.479
x2-y2-4.790
xy2.108
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.606 -0.278 0.001
y -0.278 5.410 -0.000
z 0.001 -0.000 3.911


<r2> (average value of r2) Å2
<r2> 45.698
(<r2>)1/2 6.760