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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: HF/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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-132.518980
Energy at 298.15K-132.523257
HF Energy-132.518980
Nuclear repulsion energy65.139114
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/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' 3700 3368 1.16      
2 A' 3393 3089 6.33      
3 A' 3291 2996 7.20      
4 A' 3236 2946 32.62      
5 A' 1620 1475 11.57      
6 A' 1555 1416 10.58      
7 A' 1421 1293 22.46      
8 A' 1255 1142 18.16      
9 A' 1163 1058 18.05      
10 A' 1056 962 3.70      
11 A' 516 470 12.09      
12 A" 1068 972 1.53      
13 A" 834 759 17.72      
14 A" 714 650 103.54      
15 A" 560 510 10.81      

Unscaled Zero Point Vibrational Energy (zpe) 12690.2 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 11553.1 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/aug-cc-pVTZ
ABC
2.13143 0.36714 0.31319

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.415 0.000
C2 1.156 -0.362 0.000
N3 -1.191 -0.146 0.000
H4 0.107 1.490 0.000
H5 2.127 0.092 0.000
H6 1.082 -1.431 0.000
H7 -1.913 0.550 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39251.31661.08032.15162.14001.9179
C21.39252.35652.12831.07211.07233.2014
N31.31662.35652.08863.32672.61091.0033
H41.08032.12832.08862.45723.07992.2280
H52.15161.07213.32672.45721.84744.0663
H62.14001.07232.61093.07991.84743.5911
H71.91793.20141.00332.22804.06633.5911

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.077 C1 C2 H6 119.951
C1 N3 H7 110.800 C2 C1 N3 120.854
C2 C1 H4 118.232 N3 C1 H4 120.913
H5 C2 H6 118.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.193      
2 C -0.870      
3 N -0.544      
4 H 0.550      
5 H 0.386      
6 H 0.490      
7 H 0.181      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.874 1.670 0.000 1.885
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.973 -2.902 0.000
y -2.902 -17.975 0.000
z 0.000 0.000 -20.526
Traceless
 xyz
x 2.277 -2.902 0.000
y -2.902 0.775 0.000
z 0.000 0.000 -3.052
Polar
3z2-r2-6.104
x2-y21.001
xy-2.902
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.458 -0.235 0.000
y -0.235 4.561 0.000
z 0.000 0.000 3.618


<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/aug-cc-pVTZ
 hartrees
Energy at 0K-132.518087
Energy at 298.15K-132.522370
HF Energy-132.518087
Nuclear repulsion energy65.197943
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/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' 3666 3338 0.42      
2 A' 3379 3076 10.63      
3 A' 3284 2990 11.00      
4 A' 3276 2983 13.44      
5 A' 1613 1468 5.70      
6 A' 1554 1415 1.49      
7 A' 1423 1295 44.69      
8 A' 1256 1144 6.75      
9 A' 1185 1079 32.34      
10 A' 1044 950 0.99      
11 A' 522 476 9.83      
12 A" 1097 999 57.28      
13 A" 834 759 68.75      
14 A" 724 660 8.72      
15 A" 550 501 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 12703.5 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 11565.2 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/aug-cc-pVTZ
ABC
1.96547 0.37307 0.31355

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.454 0.000
C2 1.126 -0.367 0.000
N3 -1.251 0.043 0.000
H4 0.146 1.521 0.000
H5 2.114 0.050 0.000
H6 1.030 -1.437 0.000
H7 -1.289 -0.962 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39371.31701.07712.15212.15321.9154
C21.39372.41242.12731.07211.07422.4880
N31.31702.41242.03423.36502.71891.0057
H41.07712.12732.03422.45683.08722.8685
H52.15211.07213.36502.45681.84013.5508
H62.15321.07422.71893.08721.84012.3675
H71.91542.48801.00572.86853.55082.3675

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.016 C1 C2 H6 120.951
C1 N3 H7 110.385 C2 C1 N3 125.710
C2 C1 H4 118.293 N3 C1 H4 115.997
H5 C2 H6 118.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.229      
2 C -0.851      
3 N -0.566      
4 H 0.587      
5 H 0.431      
6 H 0.463      
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
  2.030 -1.046 0.000 2.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.128 2.194 0.000
y 2.194 -16.295 0.000
z 0.000 0.000 -20.502
Traceless
 xyz
x -2.729 2.194 0.000
y 2.194 4.519 0.000
z 0.000 0.000 -1.791
Polar
3z2-r2-3.581
x2-y2-4.832
xy2.194
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.240 -0.129 0.000
y -0.129 4.633 0.000
z 0.000 0.000 3.640


<r2> (average value of r2) Å2
<r2> 45.205
(<r2>)1/2 6.723