CCCBDB calculation results Page

using model chemistry: M06-2X/STO-3G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-472.654497
Energy at 298.15K
HF Energy	-472.654497
Nuclear repulsion energy	107.006960

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-472.655920
Energy at 298.15K	-472.662469
HF Energy	-472.655920
Nuclear repulsion energy	106.973749

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3554	0.55
2	A	3545	3545	0.43
3	A	3511	3511	1.02
4	A	3400	3400	3.18
5	A	3378	3378	0.89
6	A	3128	3128	24.68
7	A	1705	1705	1.40
8	A	1698	1698	4.07
9	A	1679	1679	0.35
10	A	1591	1591	0.64
11	A	1479	1479	12.14
12	A	1413	1413	2.47
13	A	1269	1269	11.84
14	A	1166	1166	1.98
15	A	1107	1107	3.31
16	A	1033	1033	7.41
17	A	831	831	0.98
18	A	805	805	1.52
19	A	514	514	13.82
20	A	338	338	0.14
21	A	239	239	0.16

Unscaled Zero Point Vibrational Energy (zpe) 18691.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18691.9 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 M06-2X/STO-3G

A	B	C
0.94804	0.17627	0.16107

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.639	-0.353	-0.056
C2	0.475	0.657	0.088
S3	-1.164	-0.103	-0.077
H4	2.604	0.162	0.016
H5	1.594	-1.109	0.737
H6	1.589	-0.865	-1.023
H7	0.569	1.180	1.051
H8	0.557	1.415	-0.701
H9	-0.974	-0.952	0.955

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5470	2.8141	1.0964	1.0963	1.0956	2.1721	2.1712	2.8653
C2	1.5470		1.8145	2.1866	2.1882	2.1884	1.0997	1.0978	2.3329
S3	2.8141	1.8145		3.7787	3.0459	3.0087	2.4334	2.3786	1.3494
H4	1.0964	2.1866	3.7787		1.7767	1.7794	2.4996	2.5053	3.8640
H5	1.0963	2.1882	3.0459	1.7767		1.7764	2.5274	3.0846	2.5820
H6	1.0956	2.1884	3.0087	1.7794	1.7764		3.0857	2.5238	3.2385
H7	2.1721	1.0997	2.4334	2.4996	2.5274	3.0857		1.7675	2.6342
H8	2.1712	1.0978	2.3786	2.5053	3.0846	2.5238	1.7675		3.2701
H9	2.8653	2.3329	1.3494	3.8640	2.5820	3.2385	2.6342	3.2701

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.441	C1	C2	H7	109.141
C1	C2	H8	109.176	C2	C1	H4	110.458
C2	C1	H5	110.597	C2	C1	H6	110.649
C2	S3	H9	93.852	S3	C2	H7	110.838
S3	C2	H8	106.932	H4	C1	H5	108.249
H4	C1	H6	108.536	H5	C1	H6	108.273
H7	C2	H8	107.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.211
3	S	0.095
4	H	0.072
5	H	0.067
6	H	0.074
7	H	0.070
8	H	0.076
9	H	-0.030

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

	x	y	z	Total
	0.786	-0.085	0.534	0.954
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.002	0.721	-0.567
y	0.721	-24.434	-0.816
z	-0.567	-0.816	-24.472

Traceless
	x	y	z
x	-1.549	0.721	-0.567
y	0.721	0.803	-0.816
z	-0.567	-0.816	0.746

Polar
3z²-r²	1.492
x²-y²	-1.568
xy	0.721
xz	-0.567
yz	-0.816

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

	x	y	z
x	3.081	0.503	0.047
y	0.503	2.426	-0.518
z	0.047	-0.518	2.281

<r²> (average value of r²) Å²

<r²>	82.243
(<r²>)^1/2	9.069

	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 CH3CH2SH (ethanethiol)

using model chemistry: M06-2X/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)