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	-133.919607
Energy at 298.15K	-133.924984
HF Energy	-133.919607
Nuclear repulsion energy	71.018048

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'	3455	3455	1.57
2	A'	3131	3131	18.47
3	A'	3084	3084	23.70
4	A'	3041	3041	5.59
5	A'	1775	1775	74.54
6	A'	1481	1481	29.27
7	A'	1442	1442	22.27
8	A'	1397	1397	9.26
9	A'	1297	1297	54.08
10	A'	1075	1075	18.05
11	A'	917	917	3.92
12	A'	499	499	7.24
13	A"	3115	3115	7.32
14	A"	1472	1472	11.87
15	A"	1164	1164	51.65
16	A"	1080	1080	9.12
17	A"	691	691	7.10
18	A"	123	123	0.59

Unscaled Zero Point Vibrational Energy (zpe) 15120.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15120.5 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
1.68818	0.32944	0.29045

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	-0.625	0.000
C2	0.000	0.484	0.000
N3	1.260	0.380	0.000
H4	-0.531	-1.604	0.000
H5	-1.660	-0.548	0.879
H6	-1.660	-0.548	-0.879
H7	-0.409	1.499	0.000
H8	1.529	-0.608	0.000

Atom - Atom Distances (Å)

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.5029	2.4865	1.0915	1.0931	1.0931	2.2086	2.5436
C2	1.5029		1.2640	2.1538	2.1427	2.1427	1.0944	1.8789
N3	2.4865	1.2640		2.6723	3.1868	3.1868	2.0091	1.0242
H4	1.0915	2.1538	2.6723		1.7780	1.7780	3.1048	2.2878
H5	1.0931	2.1427	3.1868	1.7780		1.7584	2.5545	3.3080
H6	1.0931	2.1427	3.1868	1.7780	1.7584		2.5545	3.3080
H7	2.2086	1.0944	2.0091	3.1048	2.5545	2.5545		2.8628
H8	2.5436	1.8789	1.0242	2.2878	3.3080	3.3080	2.8628

picture of ethanimine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.750	C1	C2	H7	115.596
C2	C1	H4	111.239	C2	C1	H5	110.250
C2	C1	H6	110.250	C2	N3	H8	109.948
N3	C2	H7	116.654	H4	C1	H5	108.954
H4	C1	H6	108.954	H5	C1	H6	107.087

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.407
2	C	0.005
3	N	-0.349
4	H	0.135
5	H	0.156
6	H	0.156
7	H	0.133
8	H	0.172

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

	x	y	z	Total
	-2.021	-1.440	0.000	2.482
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.307	-3.233	0.000
y	-3.233	-18.982	0.000
z	0.000	0.000	-19.809

Traceless
	x	y	z
x	-1.912	-3.233	0.000
y	-3.233	1.576	0.000
z	0.000	0.000	0.336

Polar
3z²-r²	0.673
x²-y²	-2.325
xy	-3.233
xz	0.000
yz	0.000

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

	x	y	z
x	5.657	-0.041	0.000
y	-0.041	4.294	0.000
z	0.000	0.000	3.072

<r²> (average value of r²) Å²

<r²>	50.185
(<r²>)^1/2	7.084

	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)