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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-133.179359
Energy at 298.15K-133.183552
HF Energy-133.026294
Nuclear repulsion energy65.005047
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/6-31G(2df,p)
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' 3486 3329 0.01      
2 A' 3310 3161 2.72      
3 A' 3197 3053 2.38      
4 A' 3089 2950 41.97      
5 A' 1513 1445 10.74      
6 A' 1471 1405 2.78      
7 A' 1371 1309 32.83      
8 A' 1258 1201 9.96      
9 A' 1104 1054 19.48      
10 A' 1004 958 11.41      
11 A' 486 464 11.41      
12 A" 1077 1029 0.38      
13 A" 823 786 8.23      
14 A" 694 663 91.88      
15 A" 536 512 3.78      

Unscaled Zero Point Vibrational Energy (zpe) 12209.1 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 11659.7 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/6-31G(2df,p)
ABC
2.10246 0.36795 0.31314

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.416 0.000
C2 1.150 -0.380 0.000
N3 -1.190 -0.131 0.000
H4 0.145 1.501 0.000
H5 2.139 0.056 0.000
H6 1.048 -1.457 0.000
H7 -1.902 0.599 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39851.30961.09402.16922.14621.9112
C21.39852.35262.13211.08081.08173.2054
N31.30962.35262.10813.33392.60071.0206
H41.09402.13212.10812.46273.09222.2370
H52.16921.08083.33392.46271.86484.0778
H62.14621.08172.60073.09221.86483.5960
H71.91123.20541.02062.23704.07783.5960

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.546 C1 C2 H6 119.296
C1 N3 H7 109.583 C2 C1 N3 120.586
C2 C1 H4 117.089 N3 C1 H4 122.326
H5 C2 H6 119.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.036      
2 C -0.272      
3 N -0.393      
4 H 0.100      
5 H 0.142      
6 H 0.149      
7 H 0.237      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.093 1.516 0.000 1.869
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.802 -2.630 0.000
y -2.630 -17.476 0.000
z 0.000 0.000 -19.767
Traceless
 xyz
x 1.820 -2.630 0.000
y -2.630 0.808 0.000
z 0.000 0.000 -2.628
Polar
3z2-r2-5.255
x2-y20.674
xy-2.630
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.406 -0.438 0.000
y -0.438 4.106 0.000
z 0.000 0.000 2.202


<r2> (average value of r2) Å2
<r2> 45.166
(<r2>)1/2 6.721

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B2PLYP/6-31G(2df,p)
 hartrees
Energy at 0K-133.179288
Energy at 298.15K-133.183474
HF Energy-133.025998
Nuclear repulsion energy65.020714
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/6-31G(2df,p)
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' 3435 3280 4.85      
2 A' 3290 3142 5.87      
3 A' 3180 3037 2.50      
4 A' 3150 3009 19.97      
5 A' 1509 1441 5.76      
6 A' 1462 1396 2.21      
7 A' 1399 1336 13.55      
8 A' 1245 1189 40.53      
9 A' 1137 1086 26.21      
10 A' 996 951 0.26      
11 A' 495 473 8.46      
12 A" 1110 1060 38.43      
13 A" 832 795 61.30      
14 A" 706 674 5.03      
15 A" 496 474 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 12220.2 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 11670.3 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/6-31G(2df,p)
ABC
1.97504 0.37043 0.31193

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
C2 1.125 -0.384 0.000
N3 -1.253 0.069 0.000
H4 0.170 1.525 0.000
H5 2.128 0.021 0.000
H6 1.013 -1.461 0.000
H7 -1.291 -0.955 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39941.30931.09002.17102.16151.9065
C21.39942.42132.13391.08151.08382.4829
N31.30932.42132.03613.38212.73441.0245
H41.09002.13392.03612.46903.10272.8781
H52.17101.08153.38212.46901.85523.5559
H62.16151.08382.73443.10271.85522.3587
H71.90652.48291.02452.87813.55592.3587

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.581 C1 C2 H6 120.499
C1 N3 H7 108.941 C2 C1 N3 126.701
C2 C1 H4 117.471 N3 C1 H4 115.828
H5 C2 H6 117.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.071      
2 C -0.309      
3 N -0.396      
4 H 0.122      
5 H 0.145      
6 H 0.138      
7 H 0.229      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.107 -1.001 0.000 2.333
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.510 1.998 0.000
y 1.998 -16.162 0.000
z 0.000 0.000 -19.774
Traceless
 xyz
x -2.542 1.998 0.000
y 1.998 3.980 0.000
z 0.000 0.000 -1.438
Polar
3z2-r2-2.877
x2-y2-4.348
xy1.998
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.064 -0.081 0.000
y -0.081 4.306 0.000
z 0.000 0.000 2.214


<r2> (average value of r2) Å2
<r2> 45.091
(<r2>)1/2 6.715