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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: HF/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS NH up 1A'
1 2 no CS NH down 1A'

Conformer 1 (CS NH up)

Jump to S1C2
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-23.543401
Energy at 298.15K-23.548945
HF Energy-23.543401
Nuclear repulsion energy40.436441
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/CEP-31G*
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' 3749 3367 0.63      
2 A' 3333 2993 39.35      
3 A' 3251 2919 85.47      
4 A' 3222 2893 33.18      
5 A' 1891 1698 108.81      
6 A' 1601 1438 8.74      
7 A' 1571 1411 33.18      
8 A' 1515 1360 8.48      
9 A' 1378 1238 22.45      
10 A' 1152 1035 24.39      
11 A' 985 884 4.18      
12 A' 507 455 21.24      
13 A" 3278 2944 53.62      
14 A" 1606 1442 9.82      
15 A" 1231 1106 3.58      
16 A" 1168 1049 25.50      
17 A" 732 658 67.48      
18 A" 187 168 3.54      

Unscaled Zero Point Vibrational Energy (zpe) 16178.1 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 14527.9 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/CEP-31G*
ABC
1.79727 0.32183 0.28753

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.034 -0.658 0.000
C2 0.000 0.451 0.000
N3 1.246 0.210 0.000
H4 -0.541 -1.627 0.000
H5 -1.675 -0.573 0.881
H6 -1.675 -0.573 -0.881
H7 -0.395 1.471 0.000
H8 1.770 1.073 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.51622.44021.08791.09281.09282.22213.2961
C21.51621.26932.14762.15182.15181.09371.8768
N32.44021.26932.56363.15023.15022.06971.0101
H41.08792.14762.56361.78171.78173.10143.5552
H51.09282.15183.15021.78171.76262.56693.9190
H61.09282.15183.15021.78171.76262.56693.9190
H72.22211.09372.06973.10142.56692.56692.2020
H83.29611.87681.01013.55523.91903.91902.2020

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 122.090 C1 C2 H7 115.784
C2 C1 H4 110.028 C2 C1 H5 110.067
C2 C1 H6 110.067 C2 N3 H8 110.334
N3 C2 H7 122.126 H4 C1 H5 109.570
H4 C1 H6 109.570 H5 C1 H6 107.499
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.226      
2 C -0.365      
3 N -0.209      
4 H 0.149      
5 H 0.109      
6 H 0.109      
7 H 0.161      
8 H 0.274      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.785 1.668 0.000 2.443
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.197 2.504 0.000
y 2.504 -17.268 0.000
z 0.000 0.000 -19.834
Traceless
 xyz
x -1.646 2.504 0.000
y 2.504 2.748 0.000
z 0.000 0.000 -1.102
Polar
3z2-r2-2.204
x2-y2-2.929
xy2.504
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.504 0.329 0.000
y 0.329 3.719 0.000
z 0.000 0.000 2.812


<r2> (average value of r2) Å2
<r2> 44.107
(<r2>)1/2 6.641

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-23.542020
Energy at 298.15K-23.547562
HF Energy-23.542020
Nuclear repulsion energy40.505547
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/CEP-31G*
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' 3722 3342 2.05      
2 A' 3319 2980 101.13      
3 A' 3297 2960 3.28      
4 A' 3222 2894 25.70      
5 A' 1892 1699 118.03      
6 A' 1608 1444 24.73      
7 A' 1550 1392 9.02      
8 A' 1514 1360 9.98      
9 A' 1385 1244 50.48      
10 A' 1145 1028 24.54      
11 A' 972 873 1.17      
12 A' 510 458 11.88      
13 A" 3285 2950 42.64      
14 A" 1602 1438 8.07      
15 A" 1249 1122 47.17      
16 A" 1169 1050 14.13      
17 A" 743 667 16.46      
18 A" 182 163 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 16182.1 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 14531.6 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/CEP-31G*
ABC
1.68015 0.32436 0.28633

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.021 -0.640 0.000
C2 0.000 0.490 0.000
N3 1.265 0.390 0.000
H4 -0.533 -1.616 0.000
H5 -1.662 -0.563 0.881
H6 -1.662 -0.563 -0.881
H7 -0.415 1.497 0.000
H8 1.541 -0.583 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.52272.50721.09091.09221.09222.22112.5623
C21.52271.26872.17212.15522.15521.08921.8774
N32.50721.26872.69393.20143.20142.01151.0115
H41.09092.17212.69391.77761.77763.11492.3169
H51.09222.15523.20141.77761.76202.56343.3216
H61.09222.15523.20141.77761.76202.56343.3216
H72.22111.08922.01153.11492.56342.56342.8548
H82.56231.87741.01152.31693.32163.32162.8548

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 127.600 C1 C2 H7 115.505
C2 C1 H4 111.345 C2 C1 H5 109.916
C2 C1 H6 109.916 C2 N3 H8 110.331
N3 C2 H7 116.895 H4 C1 H5 109.022
H4 C1 H6 109.022 H5 C1 H6 107.533
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.244      
2 C -0.365      
3 N -0.171      
4 H 0.109      
5 H 0.121      
6 H 0.121      
7 H 0.172      
8 H 0.257      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.364 -1.594 0.000 2.851
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.646 -3.852 0.000
y -3.852 -18.960 0.000
z 0.000 0.000 -19.795
Traceless
 xyz
x -2.269 -3.852 0.000
y -3.852 1.761 0.000
z 0.000 0.000 0.508
Polar
3z2-r21.016
x2-y2-2.687
xy-3.852
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.346 -0.051 0.000
y -0.051 3.806 0.000
z 0.000 0.000 2.824


<r2> (average value of r2) Å2
<r2> 43.832
(<r2>)1/2 6.621