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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: LSDA/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 LSDA/STO-3G
 hartrees
Energy at 0K-131.512497
Energy at 298.15K-131.517771
HF Energy-131.512497
Nuclear repulsion energy69.567725
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 LSDA/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' 3478 3115 1.66      
2 A' 3416 3059 16.73      
3 A' 3282 2939 2.21      
4 A' 3275 2933 2.68      
5 A' 1753 1570 19.59      
6 A' 1614 1445 9.60      
7 A' 1508 1350 8.51      
8 A' 1441 1291 22.14      
9 A' 1338 1198 18.97      
10 A' 1101 986 14.79      
11 A' 993 889 8.37      
12 A' 466 417 13.35      
13 A" 3432 3074 0.99      
14 A" 1615 1447 11.07      
15 A" 1134 1016 1.94      
16 A" 1123 1006 4.04      
17 A" 679 608 55.03      
18 A" 192 172 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 15920.0 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 14256.3 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 LSDA/STO-3G
ABC
1.67408 0.31935 0.28255

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.057 -0.619 0.000
C2 0.000 0.467 0.000
N3 1.272 0.141 0.000
H4 -0.576 -1.608 0.000
H5 -1.702 -0.526 0.890
H6 -1.702 -0.526 -0.890
H7 -0.394 1.508 0.000
H8 1.814 1.076 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.51522.44951.09961.10351.10352.22783.3334
C21.51521.31292.15292.16272.16271.11351.9131
N32.44951.31292.54383.17553.17552.15551.0806
H41.09962.15292.54381.79741.79743.12113.5931
H51.10352.16273.17551.79741.78032.57743.9651
H61.10352.16273.17551.79741.78032.57743.9651
H72.22781.11352.15553.12112.57742.57742.2499
H83.33341.91311.08063.59313.96513.96512.2499

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 119.852 C1 C2 H7 115.024
C2 C1 H4 109.826 C2 C1 H5 110.366
C2 C1 H6 110.366 C2 N3 H8 105.712
N3 C2 H7 125.124 H4 C1 H5 109.347
H4 C1 H6 109.347 H5 C1 H6 107.547
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.287      
2 C -0.005      
3 N -0.283      
4 H 0.115      
5 H 0.106      
6 H 0.106      
7 H 0.084      
8 H 0.164      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.176 1.392 0.000 1.823
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.058 2.318 0.000
y 2.318 -16.078 0.000
z 0.000 0.000 -17.884
Traceless
 xyz
x -1.077 2.318 0.000
y 2.318 1.893 0.000
z 0.000 0.000 -0.815
Polar
3z2-r2-1.631
x2-y2-1.980
xy2.318
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.354 0.369 0.000
y 0.369 2.088 0.000
z 0.000 0.000 1.218


<r2> (average value of r2) Å2
<r2> 50.328
(<r2>)1/2 7.094

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-131.514075
Energy at 298.15K-131.519324
HF Energy-131.514075
Nuclear repulsion energy69.488553
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 LSDA/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' 3457 3096 1.23      
2 A' 3387 3033 21.60      
3 A' 3360 3009 3.10      
4 A' 3274 2932 1.93      
5 A' 1743 1561 9.05      
6 A' 1618 1449 20.87      
7 A' 1504 1347 18.03      
8 A' 1483 1328 13.85      
9 A' 1326 1187 21.85      
10 A' 1126 1008 24.56      
11 A' 970 869 5.20      
12 A' 471 422 4.48      
13 A" 3433 3074 1.55      
14 A" 1613 1444 8.69      
15 A" 1181 1058 37.46      
16 A" 1107 992 7.84      
17 A" 671 601 3.44      
18 A" 171 153 0.84      

Unscaled Zero Point Vibrational Energy (zpe) 15947.4 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 14280.9 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 LSDA/STO-3G
ABC
1.62871 0.31590 0.27854

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.046 -0.612 0.000
C2 0.000 0.490 0.000
N3 1.306 0.367 0.000
H4 -0.568 -1.604 0.000
H5 -1.694 -0.526 0.890
H6 -1.694 -0.526 -0.890
H7 -0.402 1.523 0.000
H8 1.492 -0.700 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.51962.54821.10151.10351.10352.23052.5400
C21.51961.31202.16952.16622.16621.10881.9084
N32.54821.31202.71953.25393.25392.06281.0829
H41.10152.16952.71951.79461.79463.13182.2494
H51.10352.16623.25391.79461.77952.58093.3120
H61.10352.16623.25391.79461.77952.58093.3120
H72.23051.10882.06283.13182.58092.58092.9207
H82.54001.90841.08292.24943.31203.31202.9207

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 128.137 C1 C2 H7 115.230
C2 C1 H4 110.718 C2 C1 H5 110.331
C2 C1 H6 110.331 C2 N3 H8 105.265
N3 C2 H7 116.634 H4 C1 H5 108.955
H4 C1 H6 108.955 H5 C1 H6 107.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.293      
2 C -0.008      
3 N -0.279      
4 H 0.099      
5 H 0.111      
6 H 0.111      
7 H 0.100      
8 H 0.160      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.755 -1.374 0.000 2.229
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.642 -2.624 0.000
y -2.624 -17.204 0.000
z 0.000 0.000 -17.862
Traceless
 xyz
x -2.109 -2.624 0.000
y -2.624 1.548 0.000
z 0.000 0.000 0.561
Polar
3z2-r21.121
x2-y2-2.438
xy-2.624
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.130 -0.225 0.000
y -0.225 2.202 0.000
z 0.000 0.000 1.215


<r2> (average value of r2) Å2
<r2> 50.500
(<r2>)1/2 7.106