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/cc-pVDZ

	hartrees
Energy at 0K	-477.722090
Energy at 298.15K	-477.728183
HF Energy	-477.722090
Nuclear repulsion energy	106.280251

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3039	16.28
2	A'	2987	2970	23.28
3	A'	2974	2957	19.77
4	A'	2608	2593	8.47
5	A'	1427	1419	2.26
6	A'	1414	1406	1.06
7	A'	1343	1335	3.06
8	A'	1232	1224	38.31
9	A'	1079	1073	0.93
10	A'	976	970	4.97
11	A'	827	822	0.84
12	A'	654	650	1.51
13	A'	291	289	2.36
14	A"	3066	3048	25.09
15	A"	3037	3019	1.96
16	A"	1413	1405	8.01
17	A"	1214	1207	0.92
18	A"	994	988	0.17
19	A"	765	760	4.54
20	A"	251	249	0.47
21	A"	143	142	17.04

Unscaled Zero Point Vibrational Energy (zpe) 15874.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15782.5 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 PBEPBE/cc-pVDZ

A	B	C
0.93893	0.17838	0.15911

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.706	0.000
C2	0.000	0.838	0.000
S3	-0.757	-0.852	0.000
H4	1.992	1.710	0.000
H5	1.878	0.161	0.897
H6	1.878	0.161	-0.897
H7	-0.347	1.385	0.900
H8	-0.347	1.385	-0.900
H9	-2.060	-0.438	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5264	2.7600	1.1091	1.1090	1.1090	2.1814	2.1814	3.7593
C2	1.5264		1.8516	2.1748	2.1886	2.1886	1.1087	1.1087	2.4232
S3	2.7600	1.8516		3.7582	2.9625	2.9625	2.4456	2.4456	1.3672
H4	1.1091	2.1748	3.7582		1.7938	1.7938	2.5272	2.5272	4.5865
H5	1.1090	2.1886	2.9625	1.7938		1.7942	2.5396	3.1109	4.0834
H6	1.1090	2.1886	2.9625	1.7938	1.7942		3.1109	2.5396	4.0834
H7	2.1814	1.1087	2.4456	2.5272	2.5396	3.1109		1.7992	2.6583
H8	2.1814	1.1087	2.4456	2.5272	3.1109	2.5396	1.7992		2.6583
H9	3.7593	2.4232	1.3672	4.5865	4.0834	4.0834	2.6583	2.6583

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.201	C1	C2	H7	110.760
C1	C2	H8	110.760	C2	C1	H4	110.210
C2	C1	H5	111.311	C2	C1	H6	111.311
C2	S3	H9	96.510	S3	C2	H7	108.803
S3	C2	H8	108.803	H4	C1	H5	107.944
H4	C1	H6	107.944	H5	C1	H6	107.985
H7	C2	H8	108.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.171
3	S	-0.121
4	H	0.043
5	H	0.050
6	H	0.050
7	H	0.065
8	H	0.065
9	H	0.083

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

	x	y	z	Total
	-0.037	1.578	0.000	1.579
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.608	-0.152	0.000
y	-0.152	-27.971	0.000
z	0.000	0.000	-28.686

Traceless
	x	y	z
x	3.720	-0.152	0.000
y	-0.152	-1.324	0.000
z	0.000	0.000	-2.396

Polar
3z²-r²	-4.793
x²-y²	3.363
xy	-0.152
xz	0.000
yz	0.000

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

	x	y	z
x	6.961	0.861	0.000
y	0.861	6.318	0.000
z	0.000	0.000	4.498

<r²> (average value of r²) Å²

<r²>	84.528
(<r²>)^1/2	9.194

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-477.723445
Energy at 298.15K	-477.729684
HF Energy	-477.723445
Nuclear repulsion energy	106.023398

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3070	3052	21.13
2	A	3047	3029	18.27
3	A	3036	3019	7.97
4	A	2991	2974	16.65
5	A	2966	2948	26.06
6	A	2601	2586	8.38
7	A	1421	1413	2.24
8	A	1410	1402	9.19
9	A	1401	1393	1.03
10	A	1339	1331	2.16
11	A	1239	1232	19.96
12	A	1221	1214	6.40
13	A	1076	1069	4.58
14	A	1032	1026	1.97
15	A	960	955	7.64
16	A	839	834	5.97
17	A	713	709	2.40
18	A	639	635	3.68
19	A	319	318	2.26
20	A	262	260	2.92
21	A	220	219	14.66

Unscaled Zero Point Vibrational Energy (zpe) 15902.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15809.8 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/cc-pVDZ

A	B	C
0.95099	0.17197	0.15804

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.652	-0.351	-0.055
C2	0.505	0.644	0.093
S3	-1.176	-0.100	-0.082
H4	2.630	0.173	0.005
H5	1.629	-1.113	0.751
H6	1.598	-0.882	-1.026
H7	0.557	1.187	1.059
H8	0.535	1.409	-0.710
H9	-1.081	-0.938	0.996

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5262	2.8393	1.1110	1.1094	1.1079	2.1927	2.1851	2.9866
C2	1.5262		1.8458	2.1790	2.1870	2.1856	1.1089	1.1096	2.4148
S3	2.8393	1.8458		3.8167	3.0958	3.0325	2.4406	2.3654	1.3684
H4	1.1110	2.1790	3.8167		1.7925	1.8006	2.5377	2.5359	3.9985
H5	1.1094	2.1870	3.0958	1.7925		1.7917	2.5568	3.1129	2.7263
H6	1.1079	2.1856	3.0325	1.8006	1.7917		3.1165	2.5453	3.3564
H7	2.1927	1.1089	2.4406	2.5377	2.5568	3.1165		1.7824	2.6837
H8	2.1851	1.1096	2.3654	2.5359	3.1129	2.5453	1.7824		3.3207
H9	2.9866	2.4148	1.3684	3.9985	2.7263	3.3564	2.6837	3.3207

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.378	C1	C2	H7	111.657
C1	C2	H8	111.012	C2	C1	H4	110.445
C2	C1	H5	111.171	C2	C1	H6	111.144
C2	S3	H9	96.269	S3	C2	H7	108.811
S3	C2	H8	103.514	H4	C1	H5	107.661
H4	C1	H6	108.483	H5	C1	H6	107.808
H7	C2	H8	106.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.047
2	C	-0.178
3	S	-0.119
4	H	0.037
5	H	0.038
6	H	0.048
7	H	0.066
8	H	0.072
9	H	0.083

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

	x	y	z	Total
	1.418	0.069	0.721	1.592
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.750	1.268	-0.724
y	1.268	-26.937	-1.615
z	-0.724	-1.615	-26.772

Traceless
	x	y	z
x	-1.896	1.268	-0.724
y	1.268	0.824	-1.615
z	-0.724	-1.615	1.071

Polar
3z²-r²	2.143
x²-y²	-1.813
xy	1.268
xz	-0.724
yz	-1.615

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

	x	y	z
x	7.345	0.484	0.034
y	0.484	5.437	-0.453
z	0.034	-0.453	5.197

<r²> (average value of r²) Å²

<r²>	85.197
(<r²>)^1/2	9.230

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)