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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3PW91/6-31G(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 B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-133.257689
Energy at 298.15K-133.261856
HF Energy-133.257689
Nuclear repulsion energy64.926960
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 B3PW91/6-31G(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' 3473 3339 0.03      
2 A' 3282 3155 3.44      
3 A' 3170 3048 2.78      
4 A' 3055 2937 46.50      
5 A' 1506 1448 9.19      
6 A' 1456 1400 2.73      
7 A' 1355 1303 32.49      
8 A' 1258 1210 7.87      
9 A' 1114 1071 21.18      
10 A' 991 953 10.86      
11 A' 480 461 10.89      
12 A" 1051 1011 0.16      
13 A" 817 785 9.65      
14 A" 673 647 91.76      
15 A" 531 510 4.92      

Unscaled Zero Point Vibrational Energy (zpe) 12105.7 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 11638.4 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 B3PW91/6-31G(2df,p)
ABC
2.10041 0.36706 0.31246

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.415 0.000
C2 1.151 -0.376 0.000
N3 -1.192 -0.134 0.000
H4 0.143 1.503 0.000
H5 2.142 0.063 0.000
H6 1.055 -1.457 0.000
H7 -1.905 0.598 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39701.31231.09742.17052.14911.9136
C21.39702.35532.13271.08381.08473.2075
N31.31232.35532.11283.33932.60751.0220
H41.09742.13272.11282.46313.09742.2395
H52.17051.08383.33932.46311.86834.0818
H62.14911.08472.60753.09741.86833.6035
H71.91363.20751.02202.23954.08183.6035

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.557 C1 C2 H6 119.457
C1 N3 H7 109.502 C2 C1 N3 120.732
C2 C1 H4 117.009 N3 C1 H4 122.259
H5 C2 H6 118.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.041      
2 C -0.298      
3 N -0.416      
4 H 0.111      
5 H 0.154      
6 H 0.162      
7 H 0.247      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.057 1.490 0.000 1.827
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.558 -2.639 0.000
y -2.639 -17.299 0.000
z 0.000 0.000 -19.662
Traceless
 xyz
x 1.923 -2.639 0.000
y -2.639 0.811 0.000
z 0.000 0.000 -2.734
Polar
3z2-r2-5.468
x2-y20.741
xy-2.639
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.462 -0.453 0.000
y -0.453 4.176 0.000
z 0.000 0.000 2.240


<r2> (average value of r2) Å2
<r2> 45.138
(<r2>)1/2 6.718

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-133.257480
Energy at 298.15K-133.261634
HF Energy-133.257480
Nuclear repulsion energy64.943217
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 B3PW91/6-31G(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' 3423 3290 5.43      
2 A' 3261 3135 7.15      
3 A' 3153 3031 3.54      
4 A' 3116 2996 22.25      
5 A' 1492 1434 5.43      
6 A' 1450 1394 2.63      
7 A' 1389 1336 12.89      
8 A' 1245 1197 31.82      
9 A' 1144 1100 32.53      
10 A' 984 946 0.67      
11 A' 489 470 8.03      
12 A" 1083 1041 39.31      
13 A" 823 791 59.79      
14 A" 685 658 7.16      
15 A" 486 468 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 12110.5 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 11643.0 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 B3PW91/6-31G(2df,p)
ABC
1.97491 0.36943 0.31121

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 1.127 -0.381 0.000
N3 -1.256 0.067 0.000
H4 0.169 1.527 0.000
H5 2.132 0.027 0.000
H6 1.020 -1.462 0.000
H7 -1.293 -0.958 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.39801.31171.09342.17282.16421.9093
C21.39802.42412.13471.08461.08682.4877
N31.31172.42412.03983.38772.74131.0258
H41.09342.13472.03982.47053.10792.8832
H52.17281.08463.38772.47051.85883.5637
H62.16421.08682.74133.10791.85882.3668
H71.90932.48771.02582.88323.56372.3668

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.629 C1 C2 H6 120.626
C1 N3 H7 108.915 C2 C1 N3 126.881
C2 C1 H4 117.405 N3 C1 H4 115.713
H5 C2 H6 117.745
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.077      
2 C -0.336      
3 N -0.421      
4 H 0.133      
5 H 0.158      
6 H 0.150      
7 H 0.239      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.062 -1.012 0.000 2.297
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.266 1.983 0.000
y 1.983 -15.966 0.000
z 0.000 0.000 -19.669
Traceless
 xyz
x -2.448 1.983 0.000
y 1.983 4.002 0.000
z 0.000 0.000 -1.554
Polar
3z2-r2-3.107
x2-y2-4.300
xy1.983
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.124 -0.102 0.000
y -0.102 4.374 0.000
z 0.000 0.000 2.252


<r2> (average value of r2) Å2
<r2> 45.064
(<r2>)1/2 6.713