CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-472.347751
Energy at 298.15K	-472.353852
HF Energy	-472.347751
Nuclear repulsion energy	105.955012

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3119	1.36
2	A'	3249	2968	3.38
3	A'	3233	2953	7.47
4	A'	2897	2646	30.43
5	A'	1656	1513	1.46
6	A'	1636	1495	3.14
7	A'	1536	1403	0.56
8	A'	1407	1285	25.18
9	A'	1192	1089	0.82
10	A'	1076	983	2.06
11	A'	976	892	4.48
12	A'	780	713	0.13
13	A'	310	283	1.44
14	A"	3417	3122	2.73
15	A"	3335	3047	8.26
16	A"	1645	1503	3.74
17	A"	1348	1231	0.34
18	A"	1113	1017	0.68
19	A"	834	761	4.09
20	A"	231	211	0.51
21	A"	188	172	11.19

Unscaled Zero Point Vibrational Energy (zpe) 17735.1 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 16202.8 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 PBEPBE/STO-3G

A	B	C
0.93733	0.17638	0.15740

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.549	0.691	0.000
C2	0.000	0.821	0.000
S3	-0.777	-0.845	0.000
H4	2.018	1.693	0.000
H5	1.898	0.145	0.896
H6	1.898	0.145	-0.896
H7	-0.315	1.403	0.894
H8	-0.315	1.403	-0.894
H9	-2.053	-0.345	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5544	2.7871	1.1064	1.1063	1.1063	2.1861	2.1861	3.7483
C2	1.5544		1.8384	2.1985	2.2056	2.2056	1.1118	1.1118	2.3615
S3	2.7871	1.8384		3.7753	2.9898	2.9898	2.4625	2.4625	1.3707
H4	1.1064	2.1985	3.7753		1.7929	1.7929	2.5153	2.5153	4.5532
H5	1.1063	2.2056	2.9898	1.7929		1.7926	2.5457	3.1121	4.0815
H6	1.1063	2.2056	2.9898	1.7929	1.7926		3.1121	2.5457	4.0815
H7	2.1861	1.1118	2.4625	2.5153	2.5457	3.1121		1.7877	2.6223
H8	2.1861	1.1118	2.4625	2.5153	3.1121	2.5457	1.7877		2.6223
H9	3.7483	2.3615	1.3707	4.5532	4.0815	4.0815	2.6223	2.6223

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	110.189	C1	C2	H7	109.027
C1	C2	H8	109.027	C2	C1	H4	110.297
C2	C1	H5	110.861	C2	C1	H6	110.861
C2	S3	H9	93.620	S3	C2	H7	110.748
S3	C2	H8	110.748	H4	C1	H5	108.252
H4	C1	H6	108.252	H5	C1	H6	108.225
H7	C2	H8	107.022

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.234
2	C	-0.218
3	S	0.075
4	H	0.080
5	H	0.081
6	H	0.081
7	H	0.076
8	H	0.076
9	H	-0.016

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

	x	y	z	Total
	-0.238	0.912	0.000	0.942
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.033	-0.202	0.000
y	-0.202	-25.249	0.000
z	0.000	0.000	-25.198

Traceless
	x	y	z
x	2.190	-0.202	0.000
y	-0.202	-1.133	0.000
z	0.000	0.000	-1.057

Polar
3z²-r²	-2.113
x²-y²	2.216
xy	-0.202
xz	0.000
yz	0.000

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

	x	y	z
x	3.351	0.440	0.000
y	0.440	2.892	0.000
z	0.000	0.000	1.696

<r²> (average value of r²) Å²

<r²>	83.543
(<r²>)^1/2	9.140

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-472.349189
Energy at 298.15K	-472.355383
HF Energy	-472.349189
Nuclear repulsion energy	105.736201

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 PBEPBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3417	3122	2.71
2	A	3405	3111	2.24
3	A	3364	3074	2.23
4	A	3251	2971	8.97
5	A	3241	2961	2.35
6	A	2891	2642	31.80
7	A	1653	1510	1.95
8	A	1644	1502	4.77
9	A	1620	1480	0.27
10	A	1530	1398	0.78
11	A	1416	1293	14.64
12	A	1368	1250	3.12
13	A	1211	1106	9.53
14	A	1120	1024	2.19
15	A	1055	964	6.05
16	A	980	895	7.32
17	A	795	727	2.49
18	A	762	697	0.87
19	A	333	304	1.31
20	A	257	234	7.57
21	A	228	208	3.92

Unscaled Zero Point Vibrational Energy (zpe) 17770.2 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 16234.9 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 PBEPBE/STO-3G

A	B	C
0.94098	0.17095	0.15696

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.665	-0.352	-0.056
C2	0.482	0.653	0.090
S3	-1.180	-0.105	-0.081
H4	2.633	0.179	0.019
H5	1.631	-1.119	0.742
H6	1.625	-0.869	-1.033
H7	0.576	1.185	1.061
H8	0.558	1.420	-0.707
H9	-1.019	-0.924	1.007

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5590	2.8558	1.1073	1.1067	1.1061	2.1899	2.1887	2.9427
C2	1.5590		1.8345	2.2039	2.2097	2.2098	1.1116	1.1089	2.3621
S3	2.8558	1.8345		3.8253	3.0993	3.0595	2.4600	2.3957	1.3712
H4	1.1073	2.2039	3.8253		1.7922	1.7951	2.5156	2.5245	3.9410
H5	1.1067	2.2097	3.0993	1.7922		1.7925	2.5534	3.1137	2.6702
H6	1.1061	2.2098	3.0595	1.7951	1.7925		3.1151	2.5465	3.3404
H7	2.1899	1.1116	2.4600	2.5156	2.5534	3.1151		1.7839	2.6443
H8	2.1887	1.1089	2.3957	2.5245	3.1137	2.5465	1.7839		3.3044
H9	2.9427	2.3621	1.3712	3.9410	2.6702	3.3404	2.6443	3.3044

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.363	C1	C2	H7	109.020
C1	C2	H8	109.082	C2	C1	H4	110.348
C2	C1	H5	110.836	C2	C1	H6	110.882
C2	S3	H9	93.803	S3	C2	H7	110.836
S3	C2	H8	106.334	H4	C1	H5	108.087
H4	C1	H6	108.389	H5	C1	H6	108.205
H7	C2	H8	106.908

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.234
2	C	-0.220
3	S	0.077
4	H	0.079
5	H	0.075
6	H	0.081
7	H	0.076
8	H	0.083
9	H	-0.016

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

	x	y	z	Total
	0.753	-0.077	0.557	0.939
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.703	0.742	-0.593
y	0.742	-24.339	-0.853
z	-0.593	-0.853	-24.239

Traceless
	x	y	z
x	-1.415	0.742	-0.593
y	0.742	0.632	-0.853
z	-0.593	-0.853	0.782

Polar
3z²-r²	1.565
x²-y²	-1.365
xy	0.742
xz	-0.593
yz	-0.853

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

	x	y	z
x	3.204	0.493	0.051
y	0.493	2.375	-0.490
z	0.051	-0.490	2.340

<r²> (average value of r²) Å²

<r²>	83.907
(<r²>)^1/2	9.160

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: PBEPBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)