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 PBE1PBE/6-31G**

	hartrees
Energy at 0K	-477.751647
Energy at 298.15K
HF Energy	-477.751647
Nuclear repulsion energy	107.419122

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3012	19.39
2	A'	3099	2954	22.83
3	A'	3080	2935	17.85
4	A'	2727	2599	21.27
5	A'	1532	1460	3.11
6	A'	1517	1446	3.57
7	A'	1441	1373	6.27
8	A'	1328	1266	41.13
9	A'	1136	1083	2.56
10	A'	1021	973	3.68
11	A'	876	835	2.79
12	A'	698	665	1.14
13	A'	304	290	2.82
14	A"	3171	3023	26.07
15	A"	3147	2999	0.43
16	A"	1522	1451	9.58
17	A"	1288	1228	0.78
18	A"	1067	1017	0.33
19	A"	802	764	5.19
20	A"	263	251	0.93
21	A"	163	155	23.39

Unscaled Zero Point Vibrational Energy (zpe) 16670.7 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 15888.8 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 PBE1PBE/6-31G**

A	B	C
0.95679	0.18218	0.16239

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.687	0.000
C2	0.000	0.829	0.000
S3	-0.755	-0.836	0.000
H4	1.983	1.677	0.000
H5	1.861	0.147	0.887
H6	1.861	0.147	-0.887
H7	-0.332	1.376	0.888
H8	-0.332	1.376	-0.888
H9	-2.041	-0.436	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5202	2.7328	1.0952	1.0948	1.0948	2.1603	2.1603	3.7278
C2	1.5202		1.8283	2.1569	2.1710	2.1710	1.0941	1.0941	2.4012
S3	2.7328	1.8283		3.7166	2.9318	2.9318	2.4210	2.4210	1.3465
H4	1.0952	2.1569	3.7166		1.7723	1.7723	2.4974	2.4974	4.5452
H5	1.0948	2.1710	2.9318	1.7723		1.7733	2.5134	3.0765	4.0433
H6	1.0948	2.1710	2.9318	1.7723	1.7733		3.0765	2.5134	4.0433
H7	2.1603	1.0941	2.4210	2.4974	2.5134	3.0765		1.7750	2.6446
H8	2.1603	1.0941	2.4210	2.4974	3.0765	2.5134	1.7750		2.6446
H9	3.7278	2.4012	1.3465	4.5452	4.0433	4.0433	2.6446	2.6446

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.055	C1	C2	H7	110.388
C1	C2	H8	110.388	C2	C1	H4	110.059
C2	C1	H5	111.200	C2	C1	H6	111.200
C2	S3	H9	97.119	S3	C2	H7	109.287
S3	C2	H8	109.287	H4	C1	H5	108.052
H4	C1	H6	108.052	H5	C1	H6	108.162
H7	C2	H8	108.416

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.534
2	C	-0.472
3	S	-0.088
4	H	0.186
5	H	0.195
6	H	0.195
7	H	0.206
8	H	0.206
9	H	0.107

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

	x	y	z	Total
	-0.068	1.831	0.000	1.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.323	-0.200	0.000
y	-0.200	-28.157	0.000
z	0.000	0.000	-28.775

Traceless
	x	y	z
x	4.143	-0.200	0.000
y	-0.200	-1.608	0.000
z	0.000	0.000	-2.535

Polar
3z²-r²	-5.069
x²-y²	3.834
xy	-0.200
xz	0.000
yz	0.000

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

	x	y	z
x	6.212	0.790	0.000
y	0.790	5.838	0.000
z	0.000	0.000	4.471

<r²> (average value of r²) Å²

<r²>	83.152
(<r²>)^1/2	9.119

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-477.752574
Energy at 298.15K	-477.758950
HF Energy	-477.752574
Nuclear repulsion energy	107.137650

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3024	23.27
2	A	3152	3004	13.24
3	A	3142	2995	13.79
4	A	3101	2955	14.88
5	A	3071	2927	22.91
6	A	2728	2600	19.10
7	A	1526	1455	3.51
8	A	1519	1448	10.82
9	A	1505	1435	2.18
10	A	1437	1370	4.83
11	A	1334	1271	19.86
12	A	1299	1238	4.47
13	A	1144	1091	12.23
14	A	1090	1038	0.35
15	A	1011	963	7.48
16	A	888	846	10.00
17	A	750	715	2.49
18	A	682	650	3.86
19	A	332	317	2.89
20	A	271	259	3.78
21	A	235	224	19.53

Unscaled Zero Point Vibrational Energy (zpe) 16694.4 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 15911.4 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 PBE1PBE/6-31G**

A	B	C
0.96617	0.17580	0.16120

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.350	-0.054
C2	0.496	0.643	0.092
S3	-1.163	-0.099	-0.079
H4	2.602	0.166	0.014
H5	1.606	-1.107	0.737
H6	1.586	-0.867	-1.017
H7	0.554	1.179	1.044
H8	0.536	1.397	-0.701
H9	-1.061	-0.948	0.962

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5189	2.8108	1.0967	1.0956	1.0940	2.1714	2.1632	2.9435
C2	1.5189		1.8251	2.1608	2.1702	2.1671	1.0945	1.0949	2.3897
S3	2.8108	1.8251		3.7755	3.0578	3.0044	2.4169	2.3476	1.3472
H4	1.0967	2.1608	3.7755		1.7705	1.7781	2.5065	2.5088	3.9439
H5	1.0956	2.1702	3.0578	1.7705		1.7705	2.5350	3.0792	2.6808
H6	1.0940	2.1671	3.0044	1.7781	1.7705		3.0820	2.5152	3.3054
H7	2.1714	1.0945	2.4169	2.5065	2.5350	3.0820		1.7588	2.6718
H8	2.1632	1.0949	2.3476	2.5088	3.0792	2.5152	1.7588		3.2884
H9	2.9435	2.3897	1.3472	3.9439	2.6808	3.3054	2.6718	3.2884

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.086	C1	C2	H7	111.345
C1	C2	H8	110.660	C2	C1	H4	110.365
C2	C1	H5	111.181	C2	C1	H6	111.027
C2	S3	H9	96.595	S3	C2	H7	109.183
S3	C2	H8	104.212	H4	C1	H5	107.722
H4	C1	H6	108.512	H5	C1	H6	107.916
H7	C2	H8	106.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.512
2	C	-0.486
3	S	-0.084
4	H	0.180
5	H	0.177
6	H	0.196
7	H	0.209
8	H	0.212
9	H	0.108

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

	x	y	z	Total
	1.674	0.050	0.832	1.870
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.042	1.415	-0.871
y	1.415	-26.744	-1.737
z	-0.871	-1.737	-26.812

Traceless
	x	y	z
x	-2.264	1.415	-0.871
y	1.415	1.183	-1.737
z	-0.871	-1.737	1.081

Polar
3z²-r²	2.162
x²-y²	-2.298
xy	1.415
xz	-0.871
yz	-1.737

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

	x	y	z
x	6.658	0.436	0.028
y	0.436	5.092	-0.327
z	0.028	-0.327	4.881

<r²> (average value of r²) Å²

<r²>	83.830
(<r²>)^1/2	9.156

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBE1PBE/6-31G**

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: PBE1PBE/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)