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 HF/STO-3G

	hartrees
Energy at 0K	-471.475363
Energy at 298.15K	-471.481736
HF Energy	-471.475363
Nuclear repulsion energy	107.607346

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3750	3062	1.04	34.70	0.74	0.85
2	A'	3586	2928	3.40	41.79	0.15	0.26
3	A'	3569	2914	2.18	39.09	0.02	0.04
4	A'	3275	2674	17.28	79.80	0.32	0.48
5	A'	1848	1509	0.81	0.17	0.47	0.64
6	A'	1830	1494	1.93	28.27	0.74	0.85
7	A'	1739	1420	0.15	5.07	0.71	0.83
8	A'	1613	1317	31.45	0.42	0.54	0.70
9	A'	1342	1095	2.69	11.95	0.62	0.76
10	A'	1202	981	0.52	7.85	0.75	0.85
11	A'	1112	908	8.06	5.24	0.70	0.82
12	A'	889	726	0.19	19.13	0.31	0.47
13	A'	347	284	1.15	0.42	0.32	0.49
14	A"	3754	3065	2.07	20.39	0.75	0.86
15	A"	3702	3023	5.59	38.01	0.75	0.86
16	A"	1833	1497	1.69	18.43	0.75	0.86
17	A"	1516	1238	0.00	13.27	0.75	0.86
18	A"	1254	1024	1.19	4.46	0.75	0.86
19	A"	925	755	1.10	0.24	0.75	0.86
20	A"	250	204	0.34	1.21	0.75	0.86
21	A"	202	165	12.03	13.21	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 19768.7 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 16141.2 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 HF/STO-3G

A	B	C
0.97657	0.18057	0.16147

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.536	0.683	0.000
C2	0.000	0.805	0.000
S3	-0.771	-0.829	0.000
H4	1.993	1.668	0.000
H5	1.881	0.147	0.880
H6	1.881	0.147	-0.880
H7	-0.311	1.372	0.876
H8	-0.311	1.372	-0.876
H9	-2.021	-0.375	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5411	2.7577	1.0863	1.0861	1.0861	2.1575	2.1575	3.7115
C2	1.5411		1.8059	2.1719	2.1782	2.1782	1.0892	1.0892	2.3405
S3	2.7577	1.8059		3.7243	2.9593	2.9593	2.4130	2.4130	1.3304
H4	1.0863	2.1719	3.7243		1.7606	1.7606	2.4823	2.4823	4.5043
H5	1.0861	2.1782	2.9593	1.7606		1.7600	2.5107	3.0639	4.0342
H6	1.0861	2.1782	2.9593	1.7606	1.7600		3.0639	2.5107	4.0342
H7	2.1575	1.0892	2.4130	2.4823	2.5107	3.0639		1.7524	2.5975
H8	2.1575	1.0892	2.4130	2.4823	3.0639	2.5107	1.7524		2.5975
H9	3.7115	2.3405	1.3304	4.5043	4.0342	4.0342	2.5975	2.5975

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	110.709	C1	C2	H7	109.007
C1	C2	H8	109.007	C2	C1	H4	110.306
C2	C1	H5	110.819	C2	C1	H6	110.819
C2	S3	H9	95.331	S3	C2	H7	110.456
S3	C2	H8	110.456	H4	C1	H5	108.282
H4	C1	H6	108.282	H5	C1	H6	108.243
H7	C2	H8	107.118

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.178
2	C	-0.184
3	S	0.107
4	H	0.061
5	H	0.062
6	H	0.062
7	H	0.057
8	H	0.057
9	H	-0.044

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

	x	y	z	Total
	-0.241	0.961	0.000	0.991
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.610	-0.231	0.000
y	-0.231	-25.875	0.000
z	0.000	0.000	-25.461

Traceless
	x	y	z
x	2.058	-0.231	0.000
y	-0.231	-1.339	0.000
z	0.000	0.000	-0.719

Polar
3z²-r²	-1.438
x²-y²	2.265
xy	-0.231
xz	0.000
yz	0.000

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

	x	y	z
x	3.278	0.469	0.000
y	0.469	2.776	0.000
z	0.000	0.000	1.680

<r²> (average value of r²) Å²

<r²>	82.073
(<r²>)^1/2	9.059

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-471.476265
Energy at 298.15K	-471.482700
HF Energy	-471.476265
Nuclear repulsion energy	107.465026

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3064	1.93
2	A	3745	3058	1.55
3	A	3715	3033	1.67
4	A	3597	2937	4.50
5	A	3565	2911	2.16
6	A	3274	2673	18.84
7	A	1841	1503	0.42
8	A	1834	1497	2.30
9	A	1819	1485	0.46
10	A	1736	1418	0.36
11	A	1619	1322	18.31
12	A	1534	1252	2.04
13	A	1364	1114	14.11
14	A	1262	1031	2.00
15	A	1192	974	2.18
16	A	1101	899	8.50
17	A	893	730	0.28
18	A	865	706	0.56
19	A	371	303	1.00
20	A	266	217	4.39
21	A	226	185	8.54

Unscaled Zero Point Vibrational Energy (zpe) 19786.2 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 16155.5 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 HF/STO-3G

A	B	C
0.97017	0.17629	0.16163

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

Geometric Data calculated at HF/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.643	-0.348	-0.052
C2	0.471	0.646	0.086
S3	-1.160	-0.104	-0.079
H4	2.592	0.174	0.026
H5	1.607	-1.102	0.730
H6	1.609	-0.855	-1.012
H7	0.557	1.167	1.039
H8	0.553	1.400	-0.693
H9	-1.037	-0.909	0.973

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5433	2.8141	1.0866	1.0865	1.0860	2.1602	2.1581	2.9235
C2	1.5433		1.8036	2.1739	2.1817	2.1806	1.0892	1.0876	2.3407
S3	2.8141	1.8036		3.7646	3.0511	3.0172	2.4120	2.3612	1.3306
H4	1.0866	2.1739	3.7646		1.7593	1.7615	2.4808	2.4858	3.9042
H5	1.0865	2.1817	3.0511	1.7593		1.7599	2.5188	3.0653	2.6622
H6	1.0860	2.1806	3.0172	1.7615	1.7599		3.0663	2.5104	3.3086
H7	2.1602	1.0892	2.4120	2.4808	2.5188	3.0663		1.7480	2.6182
H8	2.1581	1.0876	2.3612	2.4858	3.0653	2.5104	1.7480		3.2612
H9	2.9235	2.3407	1.3306	3.9042	2.6622	3.3086	2.6182	3.2612

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.228	C1	C2	H7	109.070
C1	C2	H8	108.997	C2	C1	H4	110.294
C2	C1	H5	110.921	C2	C1	H6	110.861
C2	S3	H9	95.446	S3	C2	H7	110.541
S3	C2	H8	106.883	H4	C1	H5	108.112
H4	C1	H6	108.347	H5	C1	H6	108.211
H7	C2	H8	106.838

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.179
2	C	-0.186
3	S	0.109
4	H	0.061
5	H	0.056
6	H	0.062
7	H	0.058
8	H	0.064
9	H	-0.044

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

	x	y	z	Total
	0.804	-0.059	0.576	0.990
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.339	0.713	-0.686
y	0.713	-24.748	-0.767
z	-0.686	-0.767	-24.668

Traceless
	x	y	z
x	-1.631	0.713	-0.686
y	0.713	0.755	-0.767
z	-0.686	-0.767	0.876

Polar
3z²-r²	1.751
x²-y²	-1.591
xy	0.713
xz	-0.686
yz	-0.767

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

	x	y	z
x	3.026	0.532	0.004
y	0.532	2.346	-0.488
z	0.004	-0.488	2.288

<r²> (average value of r²) Å²

<r²>	82.189
(<r²>)^1/2	9.066

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HF/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: HF/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)