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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: ROHF/aug-cc-pVTZ

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 ROHF/aug-cc-pVTZ
 hartrees
Energy at 0K-132.500457
Energy at 298.15K-132.504579
HF Energy-132.500457
Nuclear repulsion energy65.429335
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 ROHF/aug-cc-pVTZ
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' 3726 3726 6.68      
2 A' 3418 3418 4.59      
3 A' 3306 3306 3.40      
4 A' 3202 3202 44.93      
5 A' 1790 1790 76.21      
6 A' 1595 1595 14.49      
7 A' 1527 1527 35.57      
8 A' 1368 1368 12.65      
9 A' 1134 1134 60.72      
10 A' 1034 1034 1.74      
11 A' 519 519 17.73      
12 A" 1215 1215 3.67      
13 A" 831 831 39.15      
14 A" 632 632 85.04      
15 A" 387 387 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 12841.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12841.5 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 ROHF/aug-cc-pVTZ
ABC
2.18187 0.36577 0.31325

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.413 0.000
C2 1.132 -0.479 0.000
N3 -1.181 -0.023 0.000
H4 0.223 1.473 0.000
H5 2.133 -0.098 0.000
H6 0.969 -1.537 0.000
H7 -1.850 0.722 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.44151.25911.08392.19312.17741.8760
C21.44152.35832.15381.07061.07063.2156
N31.25912.35832.05243.31502.62991.0014
H41.08392.15382.05242.47293.10152.2056
H52.19311.07063.31502.47291.85094.0668
H62.17741.07062.62993.10151.85093.6128
H71.87603.21561.00142.20564.06683.6128

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.920 C1 C2 H6 119.440
C1 N3 H7 111.676 C2 C1 N3 121.529
C2 C1 H4 116.332 N3 C1 H4 122.139
H5 C2 H6 119.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.162      
2 C -0.836      
3 N -0.605      
4 H 0.547      
5 H 0.393      
6 H 0.497      
7 H 0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.493 1.641 0.000 2.218
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.865 -2.763 -0.003
y -2.763 -17.354 0.001
z -0.003 0.001 -20.583
Traceless
 xyz
x 1.103 -2.763 -0.003
y -2.763 1.870 0.001
z -0.003 0.001 -2.974
Polar
3z2-r2-5.948
x2-y2-0.511
xy-2.763
xz-0.003
yz0.001


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


<r2> (average value of r2) Å2
<r2> 45.511
(<r2>)1/2 6.746

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at ROHF/aug-cc-pVTZ
 hartrees
Energy at 0K-132.498933
Energy at 298.15K-132.503030
HF Energy-132.498933
Nuclear repulsion energy65.459866
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 ROHF/aug-cc-pVTZ
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' 3684 3684 2.84      
2 A' 3405 3405 7.46      
3 A' 3295 3295 2.40      
4 A' 3250 3250 28.23      
5 A' 1790 1790 71.77      
6 A' 1594 1594 6.92      
7 A' 1530 1530 4.26      
8 A' 1376 1376 96.07      
9 A' 1142 1142 13.48      
10 A' 1020 1020 2.02      
11 A' 522 522 9.86      
12 A" 1228 1228 57.94      
13 A" 876 876 45.62      
14 A" 607 607 28.55      
15 A" 362 362 2.10      

Unscaled Zero Point Vibrational Energy (zpe) 12840.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12840.4 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 ROHF/aug-cc-pVTZ
ABC
1.99898 0.37138 0.31319

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 1.106 -0.478 0.000
N3 -1.224 0.162 0.000
H4 0.259 1.502 0.000
H5 2.118 -0.127 0.000
H6 0.926 -1.535 0.000
H7 -1.371 -0.831 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.44561.25801.08042.19582.19341.8784
C21.44562.41632.15371.07061.07232.5016
N31.25802.41631.99833.35422.73961.0044
H41.08042.15371.99832.47223.10972.8459
H52.19581.07063.35422.47221.84393.5585
H62.19341.07232.73963.10971.84392.4024
H71.87842.50161.00442.84593.55852.4024

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.808 C1 C2 H6 120.455
C1 N3 H7 111.759 C2 C1 N3 126.544
C2 C1 H4 116.242 N3 C1 H4 117.213
H5 C2 H6 118.737
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.188      
2 C -0.826      
3 N -0.635      
4 H 0.598      
5 H 0.436      
6 H 0.470      
7 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.424 -1.189 0.000 2.700
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.006 2.743 -0.002
y 2.743 -16.701 -0.001
z -0.002 -0.001 -20.546
Traceless
 xyz
x -2.383 2.743 -0.002
y 2.743 4.075 -0.001
z -0.002 -0.001 -1.693
Polar
3z2-r2-3.385
x2-y2-4.306
xy2.743
xz-0.002
yz-0.001


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


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