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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBE/Def2TZVPP

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 PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-133.179910
Energy at 298.15K-133.184015
HF Energy-133.179910
Nuclear repulsion energy64.644917
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 PBEPBE/Def2TZVPP
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' 3359 3318 0.60      
2 A' 3194 3156 3.49      
3 A' 3085 3048 3.05      
4 A' 2960 2924 51.59      
5 A' 1474 1456 5.15      
6 A' 1417 1400 2.87      
7 A' 1315 1299 36.29      
8 A' 1230 1215 4.60      
9 A' 1093 1080 24.26      
10 A' 965 953 12.28      
11 A' 474 469 10.96      
12 A" 1014 1002 0.29      
13 A" 806 796 12.23      
14 A" 637 630 92.61      
15 A" 509 503 6.66      

Unscaled Zero Point Vibrational Energy (zpe) 11765.9 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 11623.5 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 PBEPBE/Def2TZVPP
ABC
2.08029 0.36426 0.30998

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
C2 1.157 -0.369 0.000
N3 -1.195 -0.144 0.000
H4 0.127 1.512 0.000
H5 2.149 0.081 0.000
H6 1.068 -1.455 0.000
H7 -1.922 0.582 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39941.32061.10152.17502.15581.9286
C21.39942.36322.14441.08881.08963.2225
N31.32062.36322.11923.35152.61541.0272
H41.10152.14442.11922.47663.11242.2499
H52.17501.08883.35152.47661.87814.1010
H62.15581.08962.61543.11241.87813.6177
H71.92863.22251.02722.24994.10103.6177

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.377 C1 C2 H6 119.506
C1 N3 H7 109.826 C2 C1 N3 120.617
C2 C1 H4 117.572 N3 C1 H4 121.811
H5 C2 H6 119.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.082      
2 C -0.114      
3 N -0.241      
4 H 0.069      
5 H 0.113      
6 H 0.099      
7 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.074 1.518 0.000 1.859
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.187 -2.759 0.000
y -2.759 -18.057 0.000
z 0.000 0.000 -20.426
Traceless
 xyz
x 2.054 -2.759 0.000
y -2.759 0.749 0.000
z 0.000 0.000 -2.803
Polar
3z2-r2-5.607
x2-y20.870
xy-2.759
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.301 -0.436 0.000
y -0.436 4.900 0.000
z 0.000 0.000 3.222


<r2> (average value of r2) Å2
<r2> 45.866
(<r2>)1/2 6.772

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-133.179164
Energy at 298.15K-133.183234
HF Energy-133.179164
Nuclear repulsion energy64.652312
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 PBEPBE/Def2TZVPP
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' 3300 3260 9.93      
2 A' 3173 3135 8.31      
3 A' 3068 3031 4.66      
4 A' 3023 2986 21.16      
5 A' 1451 1433 6.35      
6 A' 1414 1397 3.68      
7 A' 1355 1338 7.95      
8 A' 1218 1203 30.72      
9 A' 1119 1105 33.75      
10 A' 957 945 0.46      
11 A' 476 470 7.70      
12 A" 1041 1029 48.57      
13 A" 806 796 58.46      
14 A" 650 642 7.57      
15 A" 448 443 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 11748.6 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 11606.4 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 PBEPBE/Def2TZVPP
ABC
1.95794 0.36630 0.30857

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
C2 1.133 -0.380 0.000
N3 -1.262 0.062 0.000
H4 0.167 1.535 0.000
H5 2.147 0.023 0.000
H6 1.011 -1.463 0.000
H7 -1.288 -0.966 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40621.32121.09522.18942.16611.9161
C21.40622.43562.14511.09091.09012.4913
N31.32122.43562.05223.40922.73701.0279
H41.09522.14512.05222.49143.11472.8932
H52.18941.09093.40922.49141.87083.5746
H62.16611.09012.73703.11471.87082.3521
H71.91612.49131.02792.89323.57462.3521

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.011 C1 C2 H6 119.854
C1 N3 H7 108.667 C2 C1 N3 126.487
C2 C1 H4 117.553 N3 C1 H4 115.960
H5 C2 H6 118.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.037      
2 C -0.148      
3 N -0.241      
4 H 0.094      
5 H 0.103      
6 H 0.088      
7 H 0.142      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.110 -1.006 0.000 2.338
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.051 2.054 0.000
y 2.054 -16.585 0.000
z 0.000 0.000 -20.406
Traceless
 xyz
x -2.555 2.054 0.000
y 2.054 4.144 0.000
z 0.000 0.000 -1.589
Polar
3z2-r2-3.178
x2-y2-4.466
xy2.054
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.092 -0.238 0.000
y -0.238 4.981 0.000
z 0.000 0.000 3.236


<r2> (average value of r2) Å2
<r2> 45.799
(<r2>)1/2 6.768