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All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B3LYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-133.316122
Energy at 298.15K-133.320293
HF Energy-133.316122
Nuclear repulsion energy64.710685
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/6-31+G**
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' 3459 3336 1.16      
2 A' 3276 3159 4.05      
3 A' 3168 3054 3.17      
4 A' 3059 2950 48.61      
5 A' 1519 1465 5.68      
6 A' 1464 1411 1.68      
7 A' 1353 1304 33.75      
8 A' 1254 1209 4.30      
9 A' 1114 1074 23.76      
10 A' 998 963 11.01      
11 A' 490 472 12.82      
12 A" 1041 1004 0.48      
13 A" 825 796 16.04      
14 A" 671 647 120.06      
15 A" 529 510 6.93      

Unscaled Zero Point Vibrational Energy (zpe) 12110.3 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 11676.7 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 B3LYP/6-31+G**
ABC
2.09280 0.36401 0.31008

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.417 0.000
C2 1.158 -0.372 0.000
N3 -1.196 -0.140 0.000
H4 0.131 1.506 0.000
H5 2.145 0.077 0.000
H6 1.070 -1.454 0.000
H7 -1.920 0.584 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40091.31911.09712.17172.15491.9277
C21.40092.36532.14051.08461.08533.2232
N31.31912.36532.11393.34812.61951.0239
H41.09712.14052.11392.46963.10522.2488
H52.17171.08463.34812.46961.87064.0968
H62.15491.08532.61953.10521.87063.6187
H71.92773.22321.02392.24884.09683.6187

picture of vinylazine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.271 C1 C2 H6 119.627
C1 N3 H7 110.078 C2 C1 N3 120.789
C2 C1 H4 117.423 N3 C1 H4 121.788
H5 C2 H6 119.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.160      
2 C -0.125      
3 N -0.394      
4 H 0.121      
5 H 0.143      
6 H 0.162      
7 H 0.253      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.170 1.760 0.000 2.113
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.292 -3.126 0.000
y -3.126 -18.177 0.000
z 0.000 0.000 -20.768
Traceless
 xyz
x 2.181 -3.126 0.000
y -3.126 0.853 0.000
z 0.000 0.000 -3.034
Polar
3z2-r2-6.068
x2-y20.886
xy-3.126
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.182 -0.327 0.000
y -0.327 4.656 0.000
z 0.000 0.000 3.183


<r2> (average value of r2) Å2
<r2> 45.953
(<r2>)1/2 6.779

Conformer 2 (CS trans)

Jump to S1C1
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-133.314913
Energy at 298.15K-133.319065
HF Energy-133.314913
Nuclear repulsion energy64.713228
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/6-31+G**
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' 3407 3285 7.37      
2 A' 3257 3140 8.28      
3 A' 3152 3039 3.97      
4 A' 3127 3015 20.76      
5 A' 1505 1451 5.35      
6 A' 1456 1404 3.41      
7 A' 1375 1326 6.12      
8 A' 1240 1196 30.02      
9 A' 1142 1101 31.33      
10 A' 987 952 0.54      
11 A' 494 476 9.31      
12 A" 1074 1035 54.82      
13 A" 825 795 75.02      
14 A" 678 654 10.21      
15 A" 487 470 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 12102.6 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 11669.3 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 B3LYP/6-31+G**
ABC
1.96199 0.36645 0.30878

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.449 0.000
C2 1.133 -0.378 0.000
N3 -1.261 0.061 0.000
H4 0.160 1.530 0.000
H5 2.135 0.040 0.000
H6 1.034 -1.461 0.000
H7 -1.304 -0.965 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C11.40281.31881.09252.17352.17141.9236
C21.40282.43392.14111.08521.08732.5070
N31.31882.43392.04323.39552.75341.0277
H41.09252.14112.04322.47313.11502.8928
H52.17351.08523.39552.47311.86123.5826
H62.17141.08732.75343.11501.86122.3895
H71.92362.50701.02772.89283.58262.3895

picture of vinylazine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.236 C1 C2 H6 120.862
C1 N3 H7 109.493 C2 C1 N3 126.805
C2 C1 H4 117.668 N3 C1 H4 115.527
H5 C2 H6 117.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.054      
2 C -0.238      
3 N -0.374      
4 H 0.137      
5 H 0.149      
6 H 0.142      
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
  2.340 -1.138 0.000 2.602
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.612 2.353 0.000
y 2.353 -16.519 0.000
z 0.000 0.000 -20.720
Traceless
 xyz
x -2.992 2.353 0.000
y 2.353 4.647 0.000
z 0.000 0.000 -1.655
Polar
3z2-r2-3.309
x2-y2-5.093
xy2.353
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.070 -0.321 0.000
y -0.321 4.663 0.000
z 0.000 0.000 3.178


<r2> (average value of r2) Å2
<r2> 45.933
(<r2>)1/2 6.777