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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBEultrafine/TZVP

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 PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-133.172825
Energy at 298.15K-133.176942
HF Energy-133.172825
Nuclear repulsion energy64.597008
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 PBEPBEultrafine/TZVP
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' 3352 3314 0.94      
2 A' 3195 3159 3.39      
3 A' 3087 3051 2.84      
4 A' 2957 2924 53.79      
5 A' 1477 1461 4.18      
6 A' 1418 1402 3.45      
7 A' 1313 1298 37.13      
8 A' 1236 1222 4.21      
9 A' 1094 1081 24.62      
10 A' 966 955 11.48      
11 A' 478 473 11.49      
12 A" 1020 1008 0.49      
13 A" 799 790 13.33      
14 A" 641 633 107.91      
15 A" 512 506 6.61      

Unscaled Zero Point Vibrational Energy (zpe) 11772.0 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 11637.8 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 PBEPBEultrafine/TZVP
ABC
2.07683 0.36379 0.30956

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.157 -0.374 0.000
N3 -1.197 -0.140 0.000
H4 0.140 1.513 0.000
H5 2.151 0.074 0.000
H6 1.064 -1.461 0.000
H7 -1.920 0.594 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40151.31991.10462.17792.15791.9281
C21.40152.36562.14351.08981.09103.2259
N31.31992.36562.12523.35442.61801.0306
H41.10462.14352.12522.47273.11372.2548
H52.17791.08983.35442.47271.88094.1038
H62.15791.09102.61803.11371.88093.6229
H71.92813.22591.03062.25484.10383.6229

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.389 C1 C2 H6 119.419
C1 N3 H7 109.612 C2 C1 N3 120.710
C2 C1 H4 117.085 N3 C1 H4 122.205
H5 C2 H6 119.192
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.162      
2 C -0.150      
3 N -0.203      
4 H 0.084      
5 H 0.128      
6 H 0.127      
7 H 0.177      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.076 1.618 0.000 1.943
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.149 -2.900 0.000
y -2.900 -18.081 0.000
z 0.000 0.000 -20.520
Traceless
 xyz
x 2.152 -2.900 0.000
y -2.900 0.753 0.000
z 0.000 0.000 -2.905
Polar
3z2-r2-5.809
x2-y20.933
xy-2.900
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.188 -0.423 0.000
y -0.423 4.739 0.000
z 0.000 0.000 2.923


<r2> (average value of r2) Å2
<r2> 45.929
(<r2>)1/2 6.777

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-133.171953
Energy at 298.15K-133.176029
HF Energy-133.171953
Nuclear repulsion energy64.585366
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 PBEPBEultrafine/TZVP
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' 3290 3252 12.82      
2 A' 3173 3137 8.38      
3 A' 3068 3033 4.71      
4 A' 3027 2992 21.74      
5 A' 1455 1438 5.50      
6 A' 1417 1400 4.40      
7 A' 1354 1338 5.26      
8 A' 1218 1204 29.80      
9 A' 1117 1104 33.90      
10 A' 958 947 0.66      
11 A' 478 472 8.09      
12 A" 1043 1031 55.91      
13 A" 797 788 62.82      
14 A" 646 639 8.22      
15 A" 452 447 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 11745.7 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 11611.8 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 PBEPBEultrafine/TZVP
ABC
1.96304 0.36486 0.30767

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.135 -0.380 0.000
N3 -1.263 0.067 0.000
H4 0.165 1.533 0.000
H5 2.142 0.038 0.000
H6 1.033 -1.468 0.000
H7 -1.304 -0.968 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40331.31901.09972.18062.17491.9233
C21.40332.43922.14471.09081.09312.5085
N31.31902.43922.04713.40562.76181.0354
H41.09972.14472.04712.47873.12432.9005
H52.18061.09083.40562.47871.87103.5900
H62.17491.09312.76183.12431.87102.3895
H71.92332.50851.03542.90053.59002.3895

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.417 C1 C2 H6 120.688
C1 N3 H7 108.954 C2 C1 N3 127.250
C2 C1 H4 117.417 N3 C1 H4 115.332
H5 C2 H6 117.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.126      
2 C -0.213      
3 N -0.192      
4 H 0.116      
5 H 0.128      
6 H 0.130      
7 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.177 -1.093 0.000 2.435
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.236 2.198 0.000
y 2.198 -16.574 0.000
z 0.000 0.000 -20.500
Traceless
 xyz
x -2.699 2.198 0.000
y 2.198 4.294 0.000
z 0.000 0.000 -1.595
Polar
3z2-r2-3.189
x2-y2-4.662
xy2.198
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.002 -0.241 0.000
y -0.241 4.823 0.000
z 0.000 0.000 2.918


<r2> (average value of r2) Å2
<r2> 45.953
(<r2>)1/2 6.779