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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-133.151989
Energy at 298.15K-133.156096
HF Energy-133.151989
Nuclear repulsion energy64.544730
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' 3343 3308 4.18      
2 A' 3193 3160 8.09      
3 A' 3084 3052 5.26      
4 A' 2949 2919 69.42      
5 A' 1490 1474 5.16      
6 A' 1423 1408 4.21      
7 A' 1328 1314 45.06      
8 A' 1242 1229 4.04      
9 A' 1103 1092 24.03      
10 A' 969 959 11.05      
11 A' 477 472 11.07      
12 A" 1014 1003 0.00      
13 A" 781 772 10.32      
14 A" 647 640 113.50      
15 A" 514 508 7.52      

Unscaled Zero Point Vibrational Energy (zpe) 11778.2 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 11655.7 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
2.06608 0.36371 0.30927

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 -0.377 0.000
N3 -1.197 -0.138 0.000
H4 0.147 1.516 0.000
H5 2.155 0.063 0.000
H6 1.055 -1.464 0.000
H7 -1.916 0.601 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40381.32041.10682.18442.15831.9250
C21.40382.36592.14521.09121.09223.2248
N31.32042.36592.13113.35852.61351.0315
H41.10682.14522.13112.47893.11532.2566
H52.18441.09123.35852.47891.88234.1070
H62.15831.09222.61353.11531.88233.6186
H71.92503.22481.03152.25664.10703.6186

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.712 C1 C2 H6 119.176
C1 N3 H7 109.250 C2 C1 N3 120.532
C2 C1 H4 116.902 N3 C1 H4 122.565
H5 C2 H6 119.112
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 -0.071      
2 C -0.384      
3 N -0.436      
4 H 0.176      
5 H 0.217      
6 H 0.224      
7 H 0.275      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.989 1.591 0.000 1.873
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.875 -2.804 0.000
y -2.804 -17.812 0.000
z 0.000 0.000 -20.358
Traceless
 xyz
x 2.210 -2.804 0.000
y -2.804 0.805 0.000
z 0.000 0.000 -3.015
Polar
3z2-r2-6.029
x2-y20.937
xy-2.804
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.772 -0.469 0.000
y -0.469 4.477 0.000
z 0.000 0.000 2.257


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

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-133.151399
Energy at 298.15K-133.155469
HF Energy-133.151399
Nuclear repulsion energy64.504902
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' 3277 3243 21.13      
2 A' 3169 3136 14.77      
3 A' 3065 3033 7.79      
4 A' 3024 2993 28.40      
5 A' 1463 1448 6.66      
6 A' 1423 1408 5.07      
7 A' 1365 1351 10.69      
8 A' 1231 1219 36.89      
9 A' 1126 1114 29.82      
10 A' 961 951 0.47      
11 A' 479 474 7.85      
12 A" 1046 1035 57.22      
13 A" 790 782 69.09      
14 A" 646 639 4.91      
15 A" 453 448 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 11758.9 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 11636.6 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
1.96376 0.36352 0.30674

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 0.445 0.000
C2 1.136 -0.382 0.000
N3 -1.265 0.070 0.000
H4 0.166 1.534 0.000
H5 2.146 0.032 0.000
H6 1.035 -1.472 0.000
H7 -1.305 -0.966 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40551.31981.10162.18582.17901.9219
C21.40552.44362.14831.09231.09472.5094
N31.31982.44362.04753.41202.76941.0367
H41.10162.14832.04752.48573.12972.9006
H52.18581.09233.41202.48571.87083.5926
H62.17901.09472.76943.12971.87082.3936
H71.92192.50941.03672.90063.59262.3936

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.608 C1 C2 H6 120.772
C1 N3 H7 108.690 C2 C1 N3 127.406
C2 C1 H4 117.421 N3 C1 H4 115.174
H5 C2 H6 117.620
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 -0.058      
2 C -0.424      
3 N -0.425      
4 H 0.208      
5 H 0.219      
6 H 0.218      
7 H 0.262      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.071 -1.080 0.000 2.336
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.880 2.145 0.000
y 2.145 -16.347 0.000
z 0.000 0.000 -20.361
Traceless
 xyz
x -2.526 2.145 0.000
y 2.145 4.274 0.000
z 0.000 0.000 -1.748
Polar
3z2-r2-3.495
x2-y2-4.533
xy2.145
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.522 -0.177 0.000
y -0.177 4.572 0.000
z 0.000 0.000 2.271


<r2> (average value of r2) Å2
<r2> 45.905
(<r2>)1/2 6.775