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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: HF/STO-3G

19 10 17 12 22

States and conformations

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

Conformer 1 (CS NH up)

Jump to S1C2
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-131.412466
Energy at 298.15K-131.417925
HF Energy-131.412466
Nuclear repulsion energy70.439353
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/STO-3G
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' 3880 3168 8.19      
2 A' 3765 3074 0.12      
3 A' 3624 2959 6.71      
4 A' 3564 2910 0.25      
5 A' 2038 1664 28.08      
6 A' 1813 1480 2.01      
7 A' 1717 1402 8.71      
8 A' 1641 1340 28.74      
9 A' 1485 1212 22.44      
10 A' 1230 1004 14.52      
11 A' 1085 886 4.41      
12 A' 518 423 13.10      
13 A" 3733 3048 0.13      
14 A" 1809 1477 4.32      
15 A" 1293 1055 5.45      
16 A" 1277 1043 3.02      
17 A" 769 628 39.59      
18 A" 182 149 3.01      

Unscaled Zero Point Vibrational Energy (zpe) 17710.9 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 14460.9 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/STO-3G
ABC
1.76238 0.32148 0.28628

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.037 -0.657 0.000
C2 0.000 0.460 0.000
N3 1.248 0.199 0.000
H4 -0.544 -1.623 0.000
H5 -1.672 -0.581 0.879
H6 -1.672 -0.581 -0.879
H7 -0.407 1.475 0.000
H8 1.784 1.098 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.52412.43971.08491.08761.08762.22283.3223
C21.52411.27482.15342.15732.15731.09371.8946
N32.43971.27482.55583.14773.14772.09001.0471
H41.08492.15342.55581.76981.76983.10143.5816
H51.08762.15733.14771.76981.75902.56933.9419
H61.08762.15733.14771.76981.75902.56933.9419
H72.22281.09372.09003.10142.56932.56932.2234
H83.32231.89461.04713.58163.94193.94192.2234

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 121.053 C1 C2 H7 115.251
C2 C1 H4 110.113 C2 C1 H5 110.271
C2 C1 H6 110.271 C2 N3 H8 108.971
N3 C2 H7 123.696 H4 C1 H5 109.103
H4 C1 H6 109.103 H5 C1 H6 107.934
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.191      
2 C 0.069      
3 N -0.295      
4 H 0.081      
5 H 0.069      
6 H 0.069      
7 H 0.052      
8 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.170 1.435 0.000 1.852
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.022 2.161 0.000
y 2.161 -16.559 0.000
z 0.000 0.000 -18.097
Traceless
 xyz
x -1.695 2.161 0.000
y 2.161 2.000 0.000
z 0.000 0.000 -0.306
Polar
3z2-r2-0.612
x2-y2-2.463
xy2.161
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.425 0.346 0.000
y 0.346 2.004 0.000
z 0.000 0.000 1.188


<r2> (average value of r2) Å2
<r2> 50.138
(<r2>)1/2 7.081

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-131.412936
Energy at 298.15K-131.418385
HF Energy-131.412936
Nuclear repulsion energy70.452250
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/STO-3G
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' 3865 3156 11.93      
2 A' 3750 3062 0.43      
3 A' 3663 2991 10.16      
4 A' 3560 2907 0.12      
5 A' 2038 1664 22.44      
6 A' 1815 1482 9.19      
7 A' 1718 1403 2.63      
8 A' 1641 1340 33.58      
9 A' 1482 1210 27.32      
10 A' 1247 1019 23.48      
11 A' 1075 878 0.29      
12 A' 536 438 6.66      
13 A" 3735 3050 0.00      
14 A" 1809 1477 2.98      
15 A" 1340 1094 23.51      
16 A" 1261 1030 7.19      
17 A" 774 632 11.37      
18 A" 163 133 0.42      

Unscaled Zero Point Vibrational Energy (zpe) 17736.9 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 14482.2 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/STO-3G
ABC
1.66416 0.32310 0.28482

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.024 -0.638 0.000
C2 0.000 0.493 0.000
N3 1.270 0.391 0.000
H4 -0.532 -1.607 0.000
H5 -1.660 -0.569 0.879
H6 -1.660 -0.569 -0.879
H7 -0.422 1.500 0.000
H8 1.530 -0.624 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.52662.51511.08611.08741.08742.22142.5544
C21.52661.27432.16642.15862.15861.09141.8947
N32.51511.27432.69083.20703.20702.02331.0483
H41.08612.16642.69081.76711.76713.10842.2841
H51.08742.15863.20701.76711.75832.56643.3098
H61.08742.15863.20701.76711.75832.56643.3098
H72.22141.09142.02333.10842.56642.56642.8851
H82.55441.89471.04832.28413.30983.30982.8851

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 127.549 C1 C2 H7 115.086
C2 C1 H4 110.903 C2 C1 H5 110.198
C2 C1 H6 110.198 C2 N3 H8 108.940
N3 C2 H7 117.365 H4 C1 H5 108.784
H4 C1 H6 108.784 H5 C1 H6 107.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.198      
2 C 0.065      
3 N -0.292      
4 H 0.066      
5 H 0.075      
6 H 0.075      
7 H 0.067      
8 H 0.142      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.662 -1.360 0.000 2.147
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.274 -2.787 0.000
y -2.787 -18.024 0.000
z 0.000 0.000 -18.067
Traceless
 xyz
x -2.228 -2.787 0.000
y -2.787 1.147 0.000
z 0.000 0.000 1.081
Polar
3z2-r22.163
x2-y2-2.250
xy-2.787
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.196 -0.355 0.000
y -0.355 2.105 0.000
z 0.000 0.000 1.185


<r2> (average value of r2) Å2
<r2> 50.035
(<r2>)1/2 7.074