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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-133.029081
Energy at 298.15K-133.034658
HF Energy-133.029081
Nuclear repulsion energy70.895576
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/SDD
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' 3716 3346 4.29      
2 A' 3333 3001 27.71      
3 A' 3246 2923 67.65      
4 A' 3197 2879 28.74      
5 A' 1863 1677 72.92      
6 A' 1626 1464 17.08      
7 A' 1569 1413 15.46      
8 A' 1537 1384 38.93      
9 A' 1373 1236 44.50      
10 A' 1162 1046 37.06      
11 A' 1002 903 9.08      
12 A' 521 469 24.07      
13 A" 3267 2942 44.84      
14 A" 1632 1469 16.42      
15 A" 1257 1131 5.27      
16 A" 1195 1076 23.36      
17 A" 762 686 102.73      
18 A" 184 166 3.74      

Unscaled Zero Point Vibrational Energy (zpe) 16220.4 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 14604.9 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/SDD
ABC
1.81803 0.32330 0.28901

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.045 -0.628 0.000
C2 0.000 0.451 0.000
N3 1.245 0.184 0.000
H4 -0.576 -1.601 0.000
H5 -1.681 -0.539 0.875
H6 -1.681 -0.539 -0.875
H7 -0.376 1.469 0.000
H8 1.864 0.981 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.50232.43001.07971.08571.08572.20173.3242
C21.50231.27382.13182.13872.13871.08531.9377
N32.43001.27382.55073.13933.13932.06901.0088
H41.07972.13182.55071.76461.76463.07703.5528
H51.08572.13873.13931.76461.74982.55043.9556
H61.08572.13873.13931.76461.74982.55043.9556
H72.20171.08532.06903.07702.55042.55042.2925
H83.32421.93771.00883.55283.95563.95562.2925

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 121.953 C1 C2 H7 115.671
C2 C1 H4 110.229 C2 C1 H5 110.424
C2 C1 H6 110.424 C2 N3 H8 115.704
N3 C2 H7 122.376 H4 C1 H5 109.158
H4 C1 H6 109.158 H5 C1 H6 107.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.577      
2 C -0.024      
3 N -0.413      
4 H 0.221      
5 H 0.187      
6 H 0.187      
7 H 0.160      
8 H 0.259      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.694 1.919 0.000 2.560
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.014 3.106 0.000
y 3.106 -17.726 0.000
z 0.000 0.000 -20.211
Traceless
 xyz
x -1.045 3.106 0.000
y 3.106 2.386 0.000
z 0.000 0.000 -1.341
Polar
3z2-r2-2.682
x2-y2-2.288
xy3.106
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.665 0.127 0.000
y 0.127 3.569 0.000
z 0.000 0.000 2.638


<r2> (average value of r2) Å2
<r2> 50.699
(<r2>)1/2 7.120

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at HF/SDD
 hartrees
Energy at 0K-133.028378
Energy at 298.15K-133.033944
HF Energy-133.028378
Nuclear repulsion energy70.825878
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/SDD
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' 3690 3322 4.76      
2 A' 3346 3013 56.26      
3 A' 3294 2966 21.92      
4 A' 3198 2879 21.67      
5 A' 1849 1665 75.53      
6 A' 1633 1470 32.60      
7 A' 1568 1412 17.04      
8 A' 1536 1383 3.89      
9 A' 1377 1240 91.15      
10 A' 1162 1046 41.03      
11 A' 989 891 0.59      
12 A' 519 467 11.19      
13 A" 3278 2951 34.61      
14 A" 1626 1464 15.08      
15 A" 1261 1136 57.59      
16 A" 1201 1081 28.04      
17 A" 778 701 18.49      
18 A" 174 157 0.82      

Unscaled Zero Point Vibrational Energy (zpe) 16239.3 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 14621.9 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/SDD
ABC
1.68998 0.32529 0.28711

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.032 -0.616 0.000
C2 0.000 0.487 0.000
N3 1.267 0.362 0.000
H4 -0.571 -1.597 0.000
H5 -1.668 -0.533 0.875
H6 -1.668 -0.533 -0.875
H7 -0.384 1.493 0.000
H8 1.612 -0.588 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.51042.49881.08341.08481.08482.20682.6440
C21.51041.27342.16062.14162.14161.07731.9372
N32.49881.27342.68693.19103.19102.00141.0105
H41.08342.16062.68691.76101.76103.09592.4054
H51.08482.14163.19101.76101.74932.55303.3952
H61.08482.14163.19101.76101.74932.55303.3952
H72.20681.07732.00143.09592.55302.55302.8833
H82.64401.93721.01052.40543.39523.39522.8833

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 127.486 C1 C2 H7 116.028
C2 C1 H4 111.751 C2 C1 H5 110.137
C2 C1 H6 110.137 C2 N3 H8 115.549
N3 C2 H7 116.486 H4 C1 H5 108.618
H4 C1 H6 108.618 H5 C1 H6 107.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.598      
2 C -0.024      
3 N -0.400      
4 H 0.187      
5 H 0.202      
6 H 0.202      
7 H 0.185      
8 H 0.245      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -2.457 -1.801 0.000 3.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.062 -4.164 0.000
y -4.164 -19.336 0.000
z 0.000 0.000 -20.164
Traceless
 xyz
x -2.312 -4.164 0.000
y -4.164 1.777 0.000
z 0.000 0.000 0.534
Polar
3z2-r21.069
x2-y2-2.726
xy-4.164
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.460 -0.260 0.000
y -0.260 3.667 0.000
z 0.000 0.000 2.648


<r2> (average value of r2) Å2
<r2> 50.928
(<r2>)1/2 7.136