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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-133.091765
Energy at 298.15K-133.097382
HF Energy-133.091765
Nuclear repulsion energy72.033274
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 HF/6-311G*
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 3886 3514 6.64      
2 A 3792 3430 7.11      
3 A 3387 3063 29.55      
4 A 3330 3012 13.90      
5 A 3294 2979 12.76      
6 A 1876 1697 155.14      
7 A 1830 1655 44.28      
8 A 1581 1430 1.50      
9 A 1445 1307 4.67      
10 A 1400 1266 46.29      
11 A 1161 1050 11.62      
12 A 1114 1007 25.31      
13 A 1041 941 7.35      
14 A 944 854 105.72      
15 A 825 746 135.12      
16 A 691 625 217.92      
17 A 501 453 4.39      
18 A 345 312 62.84      

Unscaled Zero Point Vibrational Energy (zpe) 16220.8 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 14670.1 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 HF/6-311G*
ABC
1.92990 0.33749 0.29008

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.239 -0.197 0.019
C2 0.074 0.425 -0.007
N3 -1.186 -0.163 -0.090
H4 1.316 -1.272 0.025
H5 2.155 0.362 0.010
H6 0.042 1.502 -0.019
H7 -1.197 -1.136 0.124
H8 -1.893 0.319 0.416

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.32162.42721.07741.07352.07872.61243.1992
C21.32161.39242.10362.08301.07722.01672.0143
N32.42721.39242.73853.38352.07030.99540.9947
H41.07742.10362.73851.83663.05272.51853.6033
H51.07352.08303.38351.83662.40153.67324.0691
H62.07871.07722.07033.05272.40152.91762.3095
H72.61242.01670.99542.51853.67322.91761.6392
H83.19922.01430.99473.60334.06912.30951.6392

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.825 C1 C2 H6 119.784
C2 C1 H4 122.212 C2 C1 H5 120.493
C2 N3 H7 114.227 C2 N3 H8 114.054
N3 C2 H6 113.306 H4 C1 H5 117.277
H7 N3 H8 110.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.563      
2 C 0.057      
3 N -0.829      
4 H 0.208      
5 H 0.217      
6 H 0.218      
7 H 0.348      
8 H 0.344      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.994 0.035 1.213 1.569
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.770 0.178 -2.443
y 0.178 -16.205 -0.099
z -2.443 -0.099 -22.599
Traceless
 xyz
x 1.632 0.178 -2.443
y 0.178 3.979 -0.099
z -2.443 -0.099 -5.611
Polar
3z2-r2-11.222
x2-y2-1.565
xy0.178
xz-2.443
yz-0.099


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.162 -0.702 -0.050
y -0.702 4.176 -0.001
z -0.050 -0.001 2.408


<r2> (average value of r2) Å2
<r2> 49.406
(<r2>)1/2 7.029