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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: BLYP/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 BLYP/STO-3G
 hartrees
Energy at 0K-132.180929
Energy at 298.15K-132.186142
HF Energy-132.180929
Nuclear repulsion energy68.572764
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 BLYP/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' 3384 3131 0.58      
2 A' 3270 3025 40.62      
3 A' 3196 2957 0.13      
4 A' 3176 2939 4.04      
5 A' 1681 1555 17.05      
6 A' 1613 1492 7.19      
7 A' 1508 1395 2.42      
8 A' 1431 1324 20.73      
9 A' 1331 1231 12.25      
10 A' 1083 1002 10.93      
11 A' 950 879 6.58      
12 A' 457 423 10.85      
13 A" 3338 3088 0.66      
14 A" 1617 1496 6.03      
15 A" 1123 1039 0.85      
16 A" 1094 1012 4.05      
17 A" 659 610 42.03      
18 A" 178 165 1.47      

Unscaled Zero Point Vibrational Energy (zpe) 15544.1 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 14381.4 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 BLYP/STO-3G
ABC
1.63368 0.30874 0.27333

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.072 -0.640 0.000
C2 0.000 0.476 0.000
N3 1.292 0.155 0.000
H4 -0.586 -1.635 0.000
H5 -1.722 -0.550 0.897
H6 -1.722 -0.550 -0.897
H7 -0.406 1.521 0.000
H8 1.822 1.111 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.54722.49351.10751.11161.11162.26133.3822
C21.54721.33112.19152.19602.19601.12121.9295
N32.49351.33112.59493.22233.22232.17911.0933
H41.10752.19152.59491.80891.80893.16183.6530
H51.11162.19603.22231.80891.79432.61284.0153
H61.11162.19603.22231.80891.79432.61284.0153
H72.26131.12122.17913.16182.61282.61282.2653
H83.38221.92951.09333.65304.01534.01532.2653

picture of ethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 119.877 C1 C2 H7 114.940
C2 C1 H4 110.179 C2 C1 H5 110.290
C2 C1 H6 110.290 C2 N3 H8 105.051
N3 C2 H7 125.182 H4 C1 H5 109.204
H4 C1 H6 109.204 H5 C1 H6 107.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.221      
2 C 0.024      
3 N -0.263      
4 H 0.091      
5 H 0.082      
6 H 0.082      
7 H 0.064      
8 H 0.141      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.148 1.298 0.000 1.733
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.545 2.158 0.000
y 2.158 -16.404 0.000
z 0.000 0.000 -18.068
Traceless
 xyz
x -1.309 2.158 0.000
y 2.158 1.903 0.000
z 0.000 0.000 -0.594
Polar
3z2-r2-1.188
x2-y2-2.141
xy2.158
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.524 0.424 0.000
y 0.424 2.236 0.000
z 0.000 0.000 1.273


<r2> (average value of r2) Å2
<r2> 51.789
(<r2>)1/2 7.196

Conformer 2 (CS NH down)

Jump to S1C1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-132.182210
Energy at 298.15K-132.187390
HF Energy-132.182210
Nuclear repulsion energy68.442199
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 BLYP/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' 3365 3113 1.64      
2 A' 3271 3026 12.75      
3 A' 3246 3003 30.26      
4 A' 3189 2950 0.43      
5 A' 1668 1544 4.88      
6 A' 1614 1493 19.84      
7 A' 1505 1393 6.68      
8 A' 1486 1375 17.85      
9 A' 1315 1216 15.90      
10 A' 1103 1021 17.17      
11 A' 923 854 2.93      
12 A' 464 430 4.44      
13 A" 3339 3089 0.33      
14 A" 1616 1495 4.42      
15 A" 1158 1072 30.02      
16 A" 1094 1012 3.49      
17 A" 645 597 4.18      
18 A" 154 143 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 15576.5 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 14411.4 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 BLYP/STO-3G
ABC
1.60515 0.30336 0.26832

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.064 -0.637 0.000
C2 0.000 0.495 0.000
N3 1.326 0.392 0.000
H4 -0.581 -1.635 0.000
H5 -1.715 -0.553 0.897
H6 -1.715 -0.553 -0.897
H7 -0.415 1.531 0.000
H8 1.527 -0.684 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.55342.60201.10931.11161.11162.26332.5913
C21.55341.33002.20792.20102.20101.11611.9293
N32.60201.33002.78293.30843.30842.08031.0948
H41.10932.20792.78291.80641.80643.17092.3120
H51.11162.20103.30841.80641.79402.61533.3663
H61.11162.20103.30841.80641.79402.61533.3663
H72.26331.11612.08033.17092.61532.61532.9459
H82.59131.92931.09482.31203.36633.36632.9459

picture of ethanimine state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 128.784 C1 C2 H7 114.966
C2 C1 H4 110.935 C2 C1 H5 110.256
C2 C1 H6 110.256 C2 N3 H8 105.017
N3 C2 H7 116.250 H4 C1 H5 108.855
H4 C1 H6 108.855 H5 C1 H6 107.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.226      
2 C 0.020      
3 N -0.260      
4 H 0.077      
5 H 0.087      
6 H 0.087      
7 H 0.078      
8 H 0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.636 -1.279 0.000 2.077
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.886 -2.513 0.000
y -2.513 -17.591 0.000
z 0.000 0.000 -18.049
Traceless
 xyz
x -2.066 -2.513 0.000
y -2.513 1.377 0.000
z 0.000 0.000 0.690
Polar
3z2-r21.379
x2-y2-2.295
xy-2.513
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.312 -0.220 0.000
y -0.220 2.336 0.000
z 0.000 0.000 1.269


<r2> (average value of r2) Å2
<r2> 52.070
(<r2>)1/2 7.216