CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS NH down	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

CS NH down

¹A^'

Conformer 1 (CS NH up)

Jump to S1C2

Vibrational Frequencies calculated at M06-2X/6-311G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS NH down)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-133.912070
Energy at 298.15K	-133.917420
HF Energy	-133.912070
Nuclear repulsion energy	70.991640

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3451	3451	4.93
2	A'	3138	3138	24.56
3	A'	3100	3100	23.28
4	A'	3051	3051	6.92
5	A'	1778	1778	74.88
6	A'	1499	1499	31.51
7	A'	1449	1449	22.90
8	A'	1413	1413	9.47
9	A'	1307	1307	55.14
10	A'	1080	1080	18.43
11	A'	920	920	3.59
12	A'	502	502	7.66
13	A"	3123	3123	9.36
14	A"	1488	1488	12.16
15	A"	1169	1169	56.73
16	A"	1087	1087	8.28
17	A"	688	688	7.72
18	A"	109	109	0.65

Unscaled Zero Point Vibrational Energy (zpe) 15175.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15175.3 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 M06-2X/6-311G*

A	B	C
1.69167	0.32877	0.29001

See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.015	-0.626	0.000
C2	0.000	0.483	0.000
N3	1.260	0.382	0.000
H4	-0.535	-1.607	0.000
H5	-1.661	-0.551	0.879
H6	-1.661	-0.551	-0.879
H7	-0.408	1.498	0.000
H8	1.537	-0.604	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5032	2.4881	1.0917	1.0932	1.0932	2.2094	2.5518
C2	1.5032		1.2639	2.1570	2.1450	2.1450	1.0944	1.8823
N3	2.4881	1.2639		2.6792	3.1900	3.1900	2.0069	1.0244
H4	1.0917	2.1570	2.6792		1.7758	1.7758	3.1077	2.3019
H5	1.0932	2.1450	3.1900	1.7758		1.7572	2.5582	3.3169
H6	1.0932	2.1450	3.1900	1.7758	1.7572		2.5582	3.3169
H7	2.2094	1.0944	2.0069	3.1077	2.5582	2.5582		2.8640
H8	2.5518	1.8823	1.0244	2.3019	3.3169	3.3169	2.8640

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.899	C1	C2	H7	115.646
C2	C1	H4	111.469	C2	C1	H5	110.416
C2	C1	H6	110.416	C2	N3	H8	110.254
N3	C2	H7	116.455	H4	C1	H5	108.723
H4	C1	H6	108.723	H5	C1	H6	106.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.734
2	C	0.005
3	N	-0.481
4	H	0.228
5	H	0.246
6	H	0.246
7	H	0.216
8	H	0.273

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-2.020	-1.490	0.000	2.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.395	-3.357	0.000
y	-3.357	-19.069	0.000
z	0.000	0.000	-19.906

Traceless
	x	y	z
x	-1.908	-3.357	0.000
y	-3.357	1.582	0.000
z	0.000	0.000	0.326

Polar
3z²-r²	0.652
x²-y²	-2.326
xy	-3.357
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.602	-0.051	0.000
y	-0.051	4.226	0.000
z	0.000	0.000	2.986

<r²> (average value of r²) Å²

<r²>	50.309
(<r²>)^1/2	7.093

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: M06-2X/6-311G*

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)