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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-133.204425
Energy at 298.15K-133.208575
HF Energy-133.204425
Nuclear repulsion energy63.963374
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 BLYP/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' 3232 3207 19.62      
2 A' 3210 3186 10.00      
3 A' 3102 3078 5.07      
4 A' 2967 2945 63.32      
5 A' 1509 1497 3.74      
6 A' 1452 1441 5.31      
7 A' 1292 1282 34.74      
8 A' 1236 1227 1.98      
9 A' 1105 1097 30.68      
10 A' 978 971 16.89      
11 A' 486 482 10.93      
12 A" 1022 1014 0.06      
13 A" 823 817 18.48      
14 A" 656 651 120.37      
15 A" 538 534 8.30      

Unscaled Zero Point Vibrational Energy (zpe) 11803.8 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 11714.1 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 BLYP/6-31G
ABC
2.03617 0.35674 0.30356

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.426 0.000
C2 1.174 -0.349 0.000
N3 -1.207 -0.170 0.000
H4 0.122 1.524 0.000
H5 2.163 0.113 0.000
H6 1.099 -1.439 0.000
H7 -1.975 0.536 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40651.34621.10492.18542.16441.9784
C21.40652.38772.14841.09171.09213.2711
N31.34622.38772.15293.38202.63251.0432
H41.10492.14842.15292.48153.11982.3179
H52.18541.09173.38202.48151.88124.1597
H62.16441.09212.63253.11981.88123.6542
H71.97843.27111.04322.31794.15973.6542

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.526 C1 C2 H6 119.524
C1 N3 H7 111.148 C2 C1 N3 120.308
C2 C1 H4 117.114 N3 C1 H4 122.578
H5 C2 H6 118.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.022      
2 C -0.188      
3 N -0.429      
4 H 0.100      
5 H 0.120      
6 H 0.137      
7 H 0.238      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.998 1.698 0.000 1.969
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.585 -2.988 0.000
y -2.988 -18.143 0.000
z 0.000 0.000 -19.865
Traceless
 xyz
x 2.419 -2.988 0.000
y -2.988 0.081 0.000
z 0.000 0.000 -2.501
Polar
3z2-r2-5.001
x2-y21.559
xy-2.988
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.664 -0.440 0.000
y -0.440 4.153 0.000
z 0.000 0.000 1.608


<r2> (average value of r2) Å2
<r2> 46.351
(<r2>)1/2 6.808

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-133.204065
Energy at 298.15K-133.208167
HF Energy-133.204065
Nuclear repulsion energy63.863402
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 BLYP/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' 3184 3160 28.87      
2 A' 3165 3140 37.36      
3 A' 3080 3057 6.01      
4 A' 3066 3042 20.88      
5 A' 1489 1478 4.21      
6 A' 1435 1424 4.81      
7 A' 1351 1341 16.01      
8 A' 1213 1204 12.22      
9 A' 1123 1115 52.70      
10 A' 977 970 0.05      
11 A' 479 475 7.91      
12 A" 1052 1044 49.11      
13 A" 825 818 68.02      
14 A" 660 655 18.87      
15 A" 469 466 1.53      

Unscaled Zero Point Vibrational Energy (zpe) 11784.0 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 11694.4 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 BLYP/6-31G
ABC
1.94843 0.35436 0.29983

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.158 -0.356 0.000
N3 -1.284 0.041 0.000
H4 0.134 1.536 0.000
H5 2.156 0.088 0.000
H6 1.092 -1.449 0.000
H7 -1.341 -1.006 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40851.34611.09822.18552.18761.9769
C21.40852.47362.15171.09271.09492.5822
N31.34612.47362.06013.44012.80491.0487
H41.09822.15172.06012.48743.13562.9391
H52.18551.09273.44012.48741.86933.6646
H62.18761.09492.80493.13561.86932.4739
H71.97692.58221.04872.93913.66462.4739

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.286 C1 C2 H6 121.306
C1 N3 H7 110.662 C2 C1 N3 127.769
C2 C1 H4 117.739 N3 C1 H4 114.493
H5 C2 H6 117.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.016      
2 C -0.213      
3 N -0.408      
4 H 0.129      
5 H 0.126      
6 H 0.123      
7 H 0.227      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.214 -1.165 0.000 2.501
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.138 2.246 0.000
y 2.246 -16.365 0.000
z 0.000 0.000 -19.891
Traceless
 xyz
x -3.010 2.246 0.000
y 2.246 4.149 0.000
z 0.000 0.000 -1.140
Polar
3z2-r2-2.279
x2-y2-4.773
xy2.246
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.276 -0.014 0.000
y -0.014 4.351 0.000
z 0.000 0.000 1.599


<r2> (average value of r2) Å2
<r2> 46.633
(<r2>)1/2 6.829