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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-133.121118
Energy at 298.15K-133.125211
HF Energy-133.121118
Nuclear repulsion energy64.398522
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/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' 3331 3276 5.02      
2 A' 3217 3164 5.58      
3 A' 3111 3060 3.32      
4 A' 2972 2923 58.71      
5 A' 1500 1475 4.30      
6 A' 1435 1412 2.13      
7 A' 1334 1312 38.53      
8 A' 1250 1230 5.20      
9 A' 1109 1091 22.57      
10 A' 969 953 11.00      
11 A' 473 465 10.49      
12 A" 1013 997 0.09      
13 A" 781 768 11.04      
14 A" 642 632 103.82      
15 A" 518 509 6.24      

Unscaled Zero Point Vibrational Energy (zpe) 11828.1 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 11633.0 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 PBEPBEultrafine/6-31G*
ABC
2.05024 0.36249 0.30803

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.421 0.000
C2 1.159 -0.376 0.000
N3 -1.200 -0.142 0.000
H4 0.147 1.519 0.000
H5 2.158 0.067 0.000
H6 1.061 -1.465 0.000
H7 -1.917 0.604 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40621.32531.10782.18652.16401.9262
C21.40622.37022.14781.09301.09373.2284
N31.32532.37022.13833.36422.61981.0348
H41.10782.14782.13832.47983.12082.2583
H52.18651.09303.36422.47981.88444.1104
H62.16401.09372.61983.12081.88443.6266
H71.92623.22841.03482.25834.11043.6266

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.567 C1 C2 H6 119.391
C1 N3 H7 108.778 C2 C1 N3 120.364
C2 C1 H4 116.880 N3 C1 H4 122.756
H5 C2 H6 119.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.039      
2 C -0.298      
3 N -0.500      
4 H 0.130      
5 H 0.163      
6 H 0.178      
7 H 0.288      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.029 1.533 0.000 1.846
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.612 -2.761 0.000
y -2.761 -17.535 0.000
z 0.000 0.000 -19.847
Traceless
 xyz
x 2.080 -2.761 0.000
y -2.761 0.694 0.000
z 0.000 0.000 -2.774
Polar
3z2-r2-5.547
x2-y20.924
xy-2.761
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.519 -0.467 0.000
y -0.467 4.183 0.000
z 0.000 0.000 1.769


<r2> (average value of r2) Å2
<r2> 45.729
(<r2>)1/2 6.762

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-133.121093
Energy at 298.15K-133.125154
HF Energy-133.121093
Nuclear repulsion energy64.359442
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/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' 3266 3212 20.44      
2 A' 3193 3140 10.59      
3 A' 3092 3041 5.29      
4 A' 3049 2999 25.67      
5 A' 1477 1452 4.48      
6 A' 1435 1411 4.65      
7 A' 1371 1349 10.10      
8 A' 1237 1217 30.25      
9 A' 1131 1113 32.03      
10 A' 964 948 0.50      
11 A' 476 468 7.37      
12 A" 1050 1033 45.03      
13 A" 788 775 64.07      
14 A" 650 640 6.89      
15 A" 455 448 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 11817.1 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 11622.1 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/6-31G*
ABC
1.95811 0.36166 0.30527

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.139 -0.383 0.000
N3 -1.270 0.070 0.000
H4 0.168 1.536 0.000
H5 2.150 0.033 0.000
H6 1.038 -1.474 0.000
H7 -1.302 -0.969 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40841.32391.10272.18962.18251.9226
C21.40842.45052.15031.09391.09612.5098
N31.32392.45052.05273.42012.77631.0398
H41.10272.15032.05272.48763.13312.9040
H52.18961.09393.42012.48761.87383.5946
H62.18251.09612.77633.13311.87382.3931
H71.92262.50981.03982.90403.59462.3931

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.596 C1 C2 H6 120.747
C1 N3 H7 108.254 C2 C1 N3 127.471
C2 C1 H4 117.294 N3 C1 H4 115.235
H5 C2 H6 117.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.046      
2 C -0.323      
3 N -0.487      
4 H 0.155      
5 H 0.168      
6 H 0.164      
7 H 0.278      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.085 -1.071 0.000 2.344
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.495 2.046 0.000
y 2.046 -16.167 0.000
z 0.000 0.000 -19.863
Traceless
 xyz
x -2.480 2.046 0.000
y 2.046 4.012 0.000
z 0.000 0.000 -1.532
Polar
3z2-r2-3.064
x2-y2-4.328
xy2.046
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.197 -0.096 0.000
y -0.096 4.371 0.000
z 0.000 0.000 1.769


<r2> (average value of r2) Å2
<r2> 45.832
(<r2>)1/2 6.770