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/6-311G**

	hartrees
Energy at 0K	-477.753578
Energy at 298.15K	-477.759705
HF Energy	-477.753578
Nuclear repulsion energy	106.602539

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3019	22.03
2	A'	2993	2966	23.80
3	A'	2975	2948	18.99
4	A'	2609	2586	7.37
5	A'	1456	1443	3.16
6	A'	1438	1425	2.20
7	A'	1366	1354	5.77
8	A'	1261	1250	45.36
9	A'	1083	1073	1.71
10	A'	975	967	5.01
11	A'	832	824	1.55
12	A'	651	645	1.67
13	A'	293	290	2.54
14	A"	3059	3031	29.15
15	A"	3034	3007	0.00
16	A"	1444	1431	10.53
17	A"	1231	1220	1.60
18	A"	1016	1007	1.60
19	A"	772	765	7.15
20	A"	251	248	0.81
21	A"	153	151	20.82

Unscaled Zero Point Vibrational Energy (zpe) 15969.0 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15823.7 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/6-311G**

A	B	C
0.94460	0.17916	0.15977

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.701	0.000
C2	0.000	0.838	0.000
S3	-0.758	-0.848	0.000
H4	1.989	1.697	0.000
H5	1.873	0.161	0.891
H6	1.873	0.161	-0.891
H7	-0.340	1.380	0.894
H8	-0.340	1.380	-0.894
H9	-2.054	-0.440	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5260	2.7548	1.1009	1.1005	1.1005	2.1721	2.1721	3.7513
C2	1.5260		1.8489	2.1664	2.1821	2.1821	1.0994	1.0994	2.4188
S3	2.7548	1.8489		3.7448	2.9552	2.9552	2.4376	2.4376	1.3588
H4	1.1009	2.1664	3.7448		1.7802	1.7802	2.5141	2.5141	4.5726
H5	1.1005	2.1821	2.9552	1.7802		1.7823	2.5266	3.0936	4.0711
H6	1.1005	2.1821	2.9552	1.7802	1.7823		3.0936	2.5266	4.0711
H7	2.1721	1.0994	2.4376	2.5141	2.5266	3.0936		1.7880	2.6553
H8	2.1721	1.0994	2.4376	2.5141	3.0936	2.5266	1.7880		2.6553
H9	3.7513	2.4188	1.3588	4.5726	4.0711	4.0711	2.6553	2.6553

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.048	C1	C2	H7	110.601
C1	C2	H8	110.601	C2	C1	H4	110.061
C2	C1	H5	111.326	C2	C1	H6	111.326
C2	S3	H9	96.697	S3	C2	H7	108.869
S3	C2	H8	108.869	H4	C1	H5	107.926
H4	C1	H6	107.926	H5	C1	H6	108.144
H7	C2	H8	108.813

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.362
2	C	-0.419
3	S	-0.064
4	H	0.134
5	H	0.144
6	H	0.144
7	H	0.169
8	H	0.169
9	H	0.087

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

	x	y	z	Total
	-0.023	1.793	0.000	1.793
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.983	-0.199	0.000
y	-0.199	-28.724	0.000
z	0.000	0.000	-29.573

Traceless
	x	y	z
x	4.165	-0.199	0.000
y	-0.199	-1.446	0.000
z	0.000	0.000	-2.719

Polar
3z²-r²	-5.439
x²-y²	3.741
xy	-0.199
xz	0.000
yz	0.000

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

	x	y	z
x	7.104	0.935	0.000
y	0.935	6.743	0.000
z	0.000	0.000	4.801

<r²> (average value of r²) Å²

<r²>	84.610
(<r²>)^1/2	9.198

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-477.754709
Energy at 298.15K	-477.760954
HF Energy	-477.754709
Nuclear repulsion energy	106.332443

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3061	3033	26.85
2	A	3039	3012	13.54
3	A	3030	3003	17.05
4	A	2996	2968	14.51
5	A	2966	2939	26.47
6	A	2607	2583	7.29
7	A	1450	1437	3.59
8	A	1441	1428	11.10
9	A	1428	1415	1.69
10	A	1362	1350	4.60
11	A	1266	1254	21.40
12	A	1241	1229	5.98
13	A	1089	1080	9.76
14	A	1039	1030	0.76
15	A	963	954	9.72
16	A	848	841	7.94
17	A	720	714	3.33
18	A	636	630	4.24
19	A	319	316	1.95
20	A	262	259	1.33
21	A	213	211	18.20

Unscaled Zero Point Vibrational Energy (zpe) 15988.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15842.9 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/6-311G**

A	B	C
0.95704	0.17265	0.15859

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.650	-0.351	-0.054
C2	0.504	0.645	0.092
S3	-1.174	-0.100	-0.081
H4	2.621	0.168	0.005
H5	1.625	-1.108	0.745
H6	1.596	-0.878	-1.018
H7	0.555	1.183	1.050
H8	0.536	1.401	-0.707
H9	-1.077	-0.933	0.989

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5252	2.8349	1.1027	1.1010	1.0996	2.1847	2.1761	2.9767
C2	1.5252		1.8441	2.1712	2.1805	2.1777	1.0997	1.1004	2.4069
S3	2.8349	1.8441		3.8049	3.0875	3.0253	2.4320	2.3597	1.3594
H4	1.1027	2.1712	3.8049		1.7795	1.7866	2.5276	2.5242	3.9814
H5	1.1010	2.1805	3.0875	1.7795		1.7786	2.5471	3.0963	2.7186
H6	1.0996	2.1777	3.0253	1.7866	1.7786		3.0995	2.5319	3.3426
H7	2.1847	1.0997	2.4320	2.5276	2.5471	3.0995		1.7699	2.6733
H8	2.1761	1.1004	2.3597	2.5242	3.0963	2.5319	1.7699		3.3051
H9	2.9767	2.4069	1.3594	3.9814	2.7186	3.3426	2.6733	3.3051

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.246	C1	C2	H7	111.648
C1	C2	H8	110.920	C2	C1	H4	110.395
C2	C1	H5	111.235	C2	C1	H6	111.094
C2	S3	H9	96.237	S3	C2	H7	108.765
S3	C2	H8	103.631	H4	C1	H5	107.705
H4	C1	H6	108.432	H5	C1	H6	107.854
H7	C2	H8	107.117

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.324
2	C	-0.441
3	S	-0.058
4	H	0.125
5	H	0.127
6	H	0.147
7	H	0.171
8	H	0.169
9	H	0.085

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

	x	y	z	Total
	1.633	0.079	0.794	1.817
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.584	1.418	-0.808
y	1.418	-27.567	-1.802
z	-0.808	-1.802	-27.394

Traceless
	x	y	z
x	-2.104	1.418	-0.808
y	1.418	0.922	-1.802
z	-0.808	-1.802	1.182

Polar
3z²-r²	2.365
x²-y²	-2.017
xy	1.418
xz	-0.808
yz	-1.802

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

	x	y	z
x	7.881	0.418	0.077
y	0.418	5.688	-0.377
z	0.077	-0.377	5.434

<r²> (average value of r²) Å²

<r²>	85.313
(<r²>)^1/2	9.237

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBE/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)