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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP/cc-pVTZ

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 B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-133.229375
Energy at 298.15K-133.233579
HF Energy-133.066025
Nuclear repulsion energy65.118365
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 B2PLYP/cc-pVTZ
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' 3477 3336 0.26      
2 A' 3290 3156 3.14      
3 A' 3179 3050 3.62      
4 A' 3075 2950 44.68      
5 A' 1517 1456 10.78      
6 A' 1476 1416 2.39      
7 A' 1373 1317 35.88      
8 A' 1253 1202 9.37      
9 A' 1101 1056 21.85      
10 A' 1006 966 10.94      
11 A' 492 472 12.22      
12 A" 1076 1033 0.00      
13 A" 831 798 10.06      
14 A" 691 663 99.09      
15 A" 529 507 4.43      

Unscaled Zero Point Vibrational Energy (zpe) 12183.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11688.3 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 B2PLYP/cc-pVTZ
ABC
2.11438 0.36881 0.31403

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.415 0.000
C2 1.149 -0.380 0.000
N3 -1.188 -0.129 0.000
H4 0.141 1.497 0.000
H5 2.134 0.057 0.000
H6 1.046 -1.455 0.000
H7 -1.902 0.596 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39751.30641.09102.16392.14271.9109
C21.39752.34992.13081.07821.07913.2037
N31.30642.34992.10013.32692.59751.0182
H41.09102.13082.10012.45853.08732.2335
H52.16391.07823.32692.45851.86274.0723
H62.14271.07912.59753.08731.86273.5916
H71.91093.20371.01822.23354.07233.5916

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.338 C1 C2 H6 119.248
C1 N3 H7 109.963 C2 C1 N3 120.671
C2 C1 H4 117.264 N3 C1 H4 122.065
H5 C2 H6 119.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.044      
2 C -0.226      
3 N -0.241      
4 H 0.087      
5 H 0.143      
6 H 0.138      
7 H 0.144      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.097 1.574 0.000 1.918
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.159 -2.733 0.000
y -2.733 -17.879 0.000
z 0.000 0.000 -20.340
Traceless
 xyz
x 1.951 -2.733 0.000
y -2.733 0.871 0.000
z 0.000 0.000 -2.822
Polar
3z2-r2-5.643
x2-y20.720
xy-2.733
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.858 -0.416 0.000
y -0.416 4.537 0.000
z 0.000 0.000 2.822


<r2> (average value of r2) Å2
<r2> 45.344
(<r2>)1/2 6.734

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-133.228683
Energy at 298.15K-133.232876
HF Energy-133.065216
Nuclear repulsion energy65.142201
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 B2PLYP/cc-pVTZ
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' 3420 3281 5.23      
2 A' 3271 3138 6.75      
3 A' 3163 3035 3.75      
4 A' 3132 3005 19.87      
5 A' 1510 1449 7.06      
6 A' 1463 1404 2.36      
7 A' 1395 1339 13.15      
8 A' 1240 1190 43.58      
9 A' 1133 1087 25.03      
10 A' 996 955 0.20      
11 A' 497 477 8.69      
12 A" 1102 1057 49.36      
13 A" 839 805 64.41      
14 A" 702 674 4.71      
15 A" 492 472 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 12177.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 11683.2 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 B2PLYP/cc-pVTZ
ABC
1.97608 0.37223 0.31323

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.449 0.000
C2 1.123 -0.382 0.000
N3 -1.250 0.067 0.000
H4 0.168 1.523 0.000
H5 2.123 0.024 0.000
H6 1.009 -1.457 0.000
H7 -1.289 -0.955 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39751.30721.08702.16482.15681.9058
C21.39752.41572.13111.07891.08112.4795
N31.30722.41572.03273.37322.72531.0225
H41.08702.13112.03272.46283.09642.8745
H52.16481.07893.37322.46281.85353.5496
H62.15681.08112.72533.09641.85352.3524
H71.90582.47951.02252.87453.54962.3524

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.369 C1 C2 H6 120.424
C1 N3 H7 109.171 C2 C1 N3 126.513
C2 C1 H4 117.588 N3 C1 H4 115.900
H5 C2 H6 118.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.043      
2 C -0.256      
3 N -0.257      
4 H 0.149      
5 H 0.135      
6 H 0.131      
7 H 0.140      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.147 -1.010 0.000 2.373
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.976 2.077 0.000
y 2.077 -16.471 0.000
z 0.000 0.000 -20.328
Traceless
 xyz
x -2.577 2.077 0.000
y 2.077 4.181 0.000
z 0.000 0.000 -1.604
Polar
3z2-r2-3.209
x2-y2-4.505
xy2.077
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.604 -0.178 0.000
y -0.178 4.635 0.000
z 0.000 0.000 2.839


<r2> (average value of r2) Å2
<r2> 45.228
(<r2>)1/2 6.725