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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-133.103987
Energy at 298.15K-133.109599
HF Energy-133.103987
Nuclear repulsion energy72.043055
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
4/u)
Dep P Dep U
1 A 3870 3516 13.01      
2 A 3772 3426 13.15      
3 A 3376 3068 21.98      
4 A 3311 3008 11.31      
5 A 3282 2981 10.22      
6 A 1857 1687 172.62      
7 A 1792 1628 28.56      
8 A 1568 1424 1.40      
9 A 1437 1306 5.86      
10 A 1386 1260 49.27      
11 A 1154 1049 13.20      
12 A 1113 1012 25.22      
13 A 1035 941 7.96      
14 A 950 863 97.18      
15 A 805 731 81.69      
16 A 674 612 241.50      
17 A 500 454 4.27      
18 A 348 316 57.19      

Unscaled Zero Point Vibrational Energy (zpe) 16114.2 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 14639.7 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 HF/6-311G**
ABC
1.92849 0.33801 0.29028

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 -0.198 0.018
C2 0.073 0.426 -0.006
N3 -1.184 -0.164 -0.088
H4 1.312 -1.272 0.022
H5 2.154 0.363 0.012
H6 0.043 1.503 -0.016
H7 -1.198 -1.137 0.129
H8 -1.899 0.327 0.400

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.32172.42491.07731.07352.07922.61393.2045
C21.32171.39102.10212.08161.07772.01912.0167
N32.42491.39102.73313.38052.07090.99670.9960
H41.07732.10212.73311.83953.05202.51633.6076
H51.07352.08163.38051.83952.39933.67434.0721
H62.07921.07772.07093.05202.39932.92052.3084
H72.61392.01910.99672.51633.67432.92051.6456
H83.20452.01670.99603.60764.07212.30841.6456

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 126.715 C1 C2 H6 119.772
C2 C1 H4 122.056 C2 C1 H5 120.346
C2 N3 H7 114.463 C2 N3 H8 114.295
N3 C2 H6 113.434 H4 C1 H5 117.586
H7 N3 H8 111.340
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 -0.295      
2 C 0.060      
3 N -0.472      
4 H 0.091      
5 H 0.105      
6 H 0.103      
7 H 0.203      
8 H 0.204      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.038 0.058 1.124 1.531
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.715 0.165 -2.265
y 0.165 -16.254 -0.108
z -2.265 -0.108 -22.390
Traceless
 xyz
x 1.607 0.165 -2.265
y 0.165 3.798 -0.108
z -2.265 -0.108 -5.406
Polar
3z2-r2-10.811
x2-y2-1.461
xy0.165
xz-2.265
yz-0.108


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.249 -0.701 -0.051
y -0.701 4.246 0.001
z -0.051 0.001 2.526


<r2> (average value of r2) Å2
<r2> 49.340
(<r2>)1/2 7.024