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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBE/6-311G**

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/6-311G**
 hartrees
Energy at 0K-133.160387
Energy at 298.15K-133.164495
HF Energy-133.160387
Nuclear repulsion energy64.547615
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/6-311G**
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 3322 0.66      
2 A' 3194 3165 5.20      
3 A' 3084 3056 3.51      
4 A' 2950 2923 61.41      
5 A' 1476 1463 4.93      
6 A' 1413 1401 4.17      
7 A' 1316 1304 41.45      
8 A' 1232 1221 4.90      
9 A' 1096 1086 24.34      
10 A' 961 952 11.59      
11 A' 474 470 10.67      
12 A" 1013 1003 0.11      
13 A" 790 783 10.95      
14 A" 641 635 100.58      
15 A" 512 508 6.93      

Unscaled Zero Point Vibrational Energy (zpe) 11751.9 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 11645.0 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 PBEPBE/6-311G**
ABC
2.06333 0.36390 0.30934

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.419 0.000
C2 1.157 -0.376 0.000
N3 -1.197 -0.139 0.000
H4 0.146 1.516 0.000
H5 2.154 0.065 0.000
H6 1.053 -1.463 0.000
H7 -1.915 0.601 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40401.32091.10602.18302.15691.9238
C21.40402.36572.14481.09061.09173.2237
N31.32092.36572.13163.35732.61061.0313
H41.10602.14482.13162.47683.11362.2556
H52.18301.09063.35732.47681.88354.1044
H62.15691.09172.61063.11361.88353.6153
H71.92383.22371.03132.25564.10443.6153

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.603 C1 C2 H6 119.067
C1 N3 H7 109.123 C2 C1 N3 120.461
C2 C1 H4 116.912 N3 C1 H4 122.628
H5 C2 H6 119.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.043      
2 C -0.180      
3 N -0.300      
4 H 0.091      
5 H 0.126      
6 H 0.133      
7 H 0.173      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.985 1.536 0.000 1.824
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.940 -2.709 0.000
y -2.709 -17.834 0.000
z 0.000 0.000 -20.190
Traceless
 xyz
x 2.073 -2.709 0.000
y -2.709 0.731 0.000
z 0.000 0.000 -2.803
Polar
3z2-r2-5.607
x2-y20.895
xy-2.709
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.836 -0.480 0.000
y -0.480 4.539 0.000
z 0.000 0.000 2.349


<r2> (average value of r2) Å2
<r2> 45.784
(<r2>)1/2 6.766

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-133.159925
Energy at 298.15K-133.164002
HF Energy-133.159925
Nuclear repulsion energy64.526006
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/6-311G**
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 3260 12.40      
2 A' 3171 3142 10.80      
3 A' 3066 3038 5.57      
4 A' 3020 2993 24.74      
5 A' 1451 1438 6.57      
6 A' 1413 1400 4.37      
7 A' 1357 1345 8.94      
8 A' 1222 1211 34.73      
9 A' 1120 1110 30.86      
10 A' 954 946 0.49      
11 A' 477 473 7.64      
12 A" 1045 1035 52.27      
13 A" 796 789 61.39      
14 A" 647 642 6.52      
15 A" 452 448 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 11741.7 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 11634.9 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/6-311G**
ABC
1.95979 0.36417 0.30710

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.135 -0.382 0.000
N3 -1.265 0.069 0.000
H4 0.168 1.535 0.000
H5 2.145 0.033 0.000
H6 1.029 -1.471 0.000
H7 -1.296 -0.967 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40531.32031.10112.18442.17601.9180
C21.40532.44222.14691.09171.09402.5009
N31.32032.44222.05013.41022.76281.0364
H41.10112.14692.05012.48263.12642.8989
H52.18441.09173.41022.48261.87263.5835
H62.17601.09402.76283.12641.87262.3791
H71.91802.50091.03642.89893.58352.3791

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.537 C1 C2 H6 120.551
C1 N3 H7 108.346 C2 C1 N3 127.251
C2 C1 H4 117.346 N3 C1 H4 115.402
H5 C2 H6 117.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.039      
2 C -0.210      
3 N -0.286      
4 H 0.123      
5 H 0.128      
6 H 0.125      
7 H 0.159      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.037 -1.028 0.000 2.281
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.812 2.047 0.000
y 2.047 -16.407 0.000
z 0.000 0.000 -20.192
Traceless
 xyz
x -2.512 2.047 0.000
y 2.047 4.095 0.000
z 0.000 0.000 -1.582
Polar
3z2-r2-3.165
x2-y2-4.405
xy2.047
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.567 -0.175 0.000
y -0.175 4.633 0.000
z 0.000 0.000 2.366


<r2> (average value of r2) Å2
<r2> 45.816
(<r2>)1/2 6.769