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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBE/6-31G

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/6-31G
 hartrees
Energy at 0K-133.085479
Energy at 298.15K-133.089628
HF Energy-133.085479
Nuclear repulsion energy64.115373
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/6-31G
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' 3276 3230 12.88      
2 A' 3231 3187 7.01      
3 A' 3116 3073 3.83      
4 A' 2982 2941 60.26      
5 A' 1511 1490 3.74      
6 A' 1447 1427 5.88      
7 A' 1294 1276 37.28      
8 A' 1259 1242 1.24      
9 A' 1110 1094 32.69      
10 A' 978 964 16.14      
11 A' 484 478 11.99      
12 A" 1027 1013 0.12      
13 A" 821 810 19.85      
14 A" 658 649 134.04      
15 A" 533 526 8.07      

Unscaled Zero Point Vibrational Energy (zpe) 11863.5 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 11699.8 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 PBEPBE/6-31G
ABC
2.03899 0.35909 0.30532

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.425 0.000
C2 1.169 -0.354 0.000
N3 -1.203 -0.165 0.000
H4 0.128 1.524 0.000
H5 2.161 0.103 0.000
H6 1.085 -1.443 0.000
H7 -1.969 0.540 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40471.33981.10592.18502.16091.9722
C21.40472.37932.14681.09231.09303.2627
N31.33982.37932.14993.37472.62111.0412
H41.10592.14682.14992.48043.11782.3159
H52.18501.09233.37472.48041.88414.1531
H62.16091.09302.62113.11781.88413.6418
H71.97223.26271.04122.31594.15313.6418

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.597 C1 C2 H6 119.281
C1 N3 H7 111.235 C2 C1 N3 120.193
C2 C1 H4 117.036 N3 C1 H4 122.771
H5 C2 H6 119.123
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.016      
2 C -0.243      
3 N -0.453      
4 H 0.134      
5 H 0.150      
6 H 0.168      
7 H 0.259      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.994 1.720 0.000 1.987
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.371 -3.040 0.000
y -3.040 -17.982 0.000
z 0.000 0.000 -19.971
Traceless
 xyz
x 2.606 -3.040 0.000
y -3.040 0.188 0.000
z 0.000 0.000 -2.794
Polar
3z2-r2-5.588
x2-y21.612
xy-3.040
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.594 -0.414 0.000
y -0.414 4.141 0.000
z 0.000 0.000 1.627


<r2> (average value of r2) Å2
<r2> 46.112
(<r2>)1/2 6.791

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBE/6-31G
 hartrees
Energy at 0K-133.085107
Energy at 298.15K-133.089204
HF Energy-133.085107
Nuclear repulsion energy64.005109
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/6-31G
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' 3207 3163 41.16      
2 A' 3200 3156 11.99      
3 A' 3095 3052 4.67      
4 A' 3083 3040 20.45      
5 A' 1483 1463 4.76      
6 A' 1432 1413 5.40      
7 A' 1363 1344 12.41      
8 A' 1229 1212 14.40      
9 A' 1128 1113 57.37      
10 A' 977 963 0.47      
11 A' 478 471 7.90      
12 A" 1055 1041 56.40      
13 A" 826 815 76.93      
14 A" 660 651 16.17      
15 A" 461 455 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 11838.2 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 11674.9 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/6-31G
ABC
1.95068 0.35657 0.30146

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.153 -0.359 0.000
N3 -1.279 0.045 0.000
H4 0.138 1.536 0.000
H5 2.154 0.081 0.000
H6 1.081 -1.453 0.000
H7 -1.338 -1.000 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40651.34041.09892.18482.18501.9702
C21.40652.46582.15051.09331.09582.5722
N31.34042.46582.05673.43342.79571.0472
H41.09892.15052.05672.48693.13442.9344
H52.18481.09333.43342.48691.87143.6554
H62.18501.09582.79573.13441.87142.4611
H71.97022.57221.04722.93443.65542.4611

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.344 C1 C2 H6 121.163
C1 N3 H7 110.608 C2 C1 N3 127.682
C2 C1 H4 117.734 N3 C1 H4 114.584
H5 C2 H6 117.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.018      
2 C -0.271      
3 N -0.433      
4 H 0.163      
5 H 0.157      
6 H 0.153      
7 H 0.248      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.240 -1.208 0.000 2.545
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.005 2.312 0.000
y 2.312 -16.195 0.000
z 0.000 0.000 -19.998
Traceless
 xyz
x -2.908 2.312 0.000
y 2.312 4.306 0.000
z 0.000 0.000 -1.398
Polar
3z2-r2-2.796
x2-y2-4.809
xy2.312
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.246 -0.025 0.000
y -0.025 4.324 0.000
z 0.000 0.000 1.618


<r2> (average value of r2) Å2
<r2> 46.419
(<r2>)1/2 6.813