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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G
 hartrees
Energy at 0K-23.507620
Energy at 298.15K-23.511814
HF Energy-23.507620
Nuclear repulsion energy35.415372
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 B3LYP/CEP-121G
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' 3339 3254 15.78      
2 A' 3240 3158 13.36      
3 A' 3114 3035 8.26      
4 A' 3036 2958 57.82      
5 A' 1506 1468 8.74      
6 A' 1447 1410 8.59      
7 A' 1303 1270 34.86      
8 A' 1212 1181 1.65      
9 A' 1103 1075 29.51      
10 A' 984 959 12.07      
11 A' 482 469 12.94      
12 A" 1050 1023 2.37      
13 A" 837 816 27.63      
14 A" 683 665 130.80      
15 A" 544 531 13.11      

Unscaled Zero Point Vibrational Energy (zpe) 11939.5 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 11635.0 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 B3LYP/CEP-121G
ABC
2.02672 0.35418 0.30149

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.430 0.000
C2 1.181 -0.347 0.000
N3 -1.211 -0.175 0.000
H4 0.105 1.523 0.000
H5 2.164 0.118 0.000
H6 1.103 -1.432 0.000
H7 -1.978 0.522 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.41351.35381.09852.18642.16431.9805
C21.41352.39862.15771.08791.08803.2766
N31.35382.39862.14853.38832.63441.0360
H41.09852.15772.14852.49263.11952.3116
H52.18641.08793.38832.49261.87894.1621
H62.16431.08802.63443.11951.87893.6491
H71.98053.27661.03602.31164.16213.6491

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.325 C1 C2 H6 119.246
C1 N3 H7 111.244 C2 C1 N3 120.152
C2 C1 H4 117.847 N3 C1 H4 122.001
H5 C2 H6 119.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.218      
2 C -0.205      
3 N -0.180      
4 H 0.110      
5 H 0.137      
6 H 0.140      
7 H 0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.008 1.896 0.000 2.147
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.625 -3.233 0.000
y -3.233 -18.275 0.000
z 0.000 0.000 -20.569
Traceless
 xyz
x 2.797 -3.233 0.000
y -3.233 0.322 0.000
z 0.000 0.000 -3.119
Polar
3z2-r2-6.239
x2-y21.650
xy-3.233
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.951 -0.396 0.000
y -0.396 4.456 0.000
z 0.000 0.000 2.408


<r2> (average value of r2) Å2
<r2> 40.322
(<r2>)1/2 6.350

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-23.506330
Energy at 298.15K-23.510482
HF Energy-23.506330
Nuclear repulsion energy35.440565
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 B3LYP/CEP-121G
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' 3281 3198 38.79      
2 A' 3217 3135 21.08      
3 A' 3122 3042 17.08      
4 A' 3093 3014 11.70      
5 A' 1492 1454 6.31      
6 A' 1433 1396 4.65      
7 A' 1337 1303 22.73      
8 A' 1181 1151 7.38      
9 A' 1127 1099 51.76      
10 A' 978 953 0.76      
11 A' 475 463 9.44      
12 A" 1060 1033 73.28      
13 A" 830 809 75.86      
14 A" 676 659 17.54      
15 A" 500 487 0.59      

Unscaled Zero Point Vibrational Energy (zpe) 11900.3 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 11596.9 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 B3LYP/CEP-121G
ABC
1.91776 0.35384 0.29872

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.456 0.000
C2 1.161 -0.355 0.000
N3 -1.286 0.031 0.000
H4 0.125 1.541 0.000
H5 2.155 0.089 0.000
H6 1.087 -1.443 0.000
H7 -1.329 -1.009 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.41611.35451.09182.18562.18851.9780
C21.41612.47732.16011.08831.09112.5746
N31.35452.47732.06633.44122.79391.0407
H41.09182.16012.06632.49543.13532.9349
H52.18561.08833.44122.49541.86763.6527
H62.18851.09112.79393.13531.86762.4551
H71.97802.57461.04072.93493.65272.4551

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 120.997 C1 C2 H6 121.050
C1 N3 H7 110.662 C2 C1 N3 126.783
C2 C1 H4 118.366 N3 C1 H4 114.850
H5 C2 H6 117.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.176      
2 C -0.270      
3 N -0.173      
4 H 0.141      
5 H 0.140      
6 H 0.140      
7 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.356 -1.217 0.000 2.652
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.649 2.457 0.000
y 2.457 -16.293 0.000
z 0.000 0.000 -20.566
Traceless
 xyz
x -3.220 2.457 0.000
y 2.457 4.814 0.000
z 0.000 0.000 -1.595
Polar
3z2-r2-3.190
x2-y2-5.356
xy2.457
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.635 -0.120 0.000
y -0.120 4.567 0.000
z 0.000 0.000 2.413


<r2> (average value of r2) Å2
<r2> 40.272
(<r2>)1/2 6.346