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 HSEh1PBE/cc-pCVTZ

	hartrees
Energy at 0K	-477.848180
Energy at 298.15K
HF Energy	-477.848180
Nuclear repulsion energy	107.862428

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 HSEh1PBE/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3125	20.35
2	A'	3071	3071	20.23
3	A'	3049	3049	18.18
4	A'	2705	2705	3.39
5	A'	1497	1497	2.98
6	A'	1484	1484	2.92
7	A'	1408	1408	5.16
8	A'	1295	1295	27.32
9	A'	1118	1118	1.63
10	A'	1006	1006	3.75
11	A'	862	862	0.86
12	A'	693	693	0.84
13	A'	301	301	2.05
14	A"	3136	3136	23.99
15	A"	3111	3111	0.16
16	A"	1487	1487	9.92
17	A"	1267	1267	0.55
18	A"	1043	1043	0.31
19	A"	789	789	3.88
20	A"	251	251	0.70
21	A"	162	162	15.69

Unscaled Zero Point Vibrational Energy (zpe) 16430.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16430.4 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 HSEh1PBE/cc-pCVTZ

A	B	C
0.96071	0.18405	0.16392

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

Geometric Data calculated at HSEh1PBE/cc-pCVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.679	0.000
C2	0.000	0.827	0.000
S3	-0.753	-0.830	0.000
H4	1.985	1.661	0.000
H5	1.851	0.137	0.883
H6	1.851	0.137	-0.883
H7	-0.332	1.369	0.885
H8	-0.332	1.369	-0.885
H9	-2.036	-0.435	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5164	2.7188	1.0912	1.0911	1.0911	2.1565	2.1565	3.7156
C2	1.5164		1.8199	2.1529	2.1639	2.1639	1.0898	1.0898	2.3951
S3	2.7188	1.8199		3.7010	2.9142	2.9142	2.4076	2.4076	1.3423
H4	1.0912	2.1529	3.7010		1.7666	1.7666	2.4973	2.4973	4.5339
H5	1.0911	2.1639	2.9142	1.7666		1.7662	2.5069	3.0678	4.0264
H6	1.0911	2.1639	2.9142	1.7666	1.7662		3.0678	2.5069	4.0264
H7	2.1565	1.0898	2.4076	2.4973	2.5069	3.0678		1.7702	2.6346
H8	2.1565	1.0898	2.4076	2.4973	3.0678	2.5069	1.7702		2.6346
H9	3.7156	2.3951	1.3423	4.5339	4.0264	4.0264	2.6346	2.6346

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.818	C1	C2	H7	110.605
C1	C2	H8	110.605	C2	C1	H4	110.231
C2	C1	H5	111.117	C2	C1	H6	111.117
C2	S3	H9	97.324	S3	C2	H7	109.085
S3	C2	H8	109.085	H4	C1	H5	108.094
H4	C1	H6	108.094	H5	C1	H6	108.074
H7	C2	H8	108.612

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pCVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.332
2	C	-0.206
3	S	-0.185
4	H	0.114
5	H	0.122
6	H	0.122
7	H	0.129
8	H	0.129
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
	0.053	1.648	0.000	1.649
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.896	-0.236	0.000
y	-0.236	-28.080	0.000
z	0.000	0.000	-28.785

Traceless
	x	y	z
x	3.536	-0.236	0.000
y	-0.236	-1.240	0.000
z	0.000	0.000	-2.297

Polar
3z²-r²	-4.594
x²-y²	3.184
xy	-0.236
xz	0.000
yz	0.000

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

	x	y	z
x	7.319	0.896	0.000
y	0.896	6.861	0.000
z	0.000	0.000	5.282

<r²> (average value of r²) Å²

<r²>	82.657
(<r²>)^1/2	9.092

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pCVTZ

	hartrees
Energy at 0K	-477.849052
Energy at 298.15K
HF Energy	-477.849052
Nuclear repulsion energy	107.548426

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 HSEh1PBE/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	3138	23.36
2	A	3116	3116	14.76
3	A	3107	3107	13.08
4	A	3070	3070	12.24
5	A	3041	3041	24.40
6	A	2705	2705	3.31
7	A	1492	1492	3.23
8	A	1484	1484	10.72
9	A	1472	1472	1.93
10	A	1406	1406	5.01
11	A	1304	1304	16.16
12	A	1279	1279	3.38
13	A	1123	1123	5.99
14	A	1072	1072	0.42
15	A	995	995	6.67
16	A	874	874	6.18
17	A	737	737	2.04
18	A	675	675	2.65
19	A	329	329	1.66
20	A	259	259	2.56
21	A	218	218	12.99

Unscaled Zero Point Vibrational Energy (zpe) 16448.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16448.2 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 HSEh1PBE/cc-pCVTZ

A	B	C
0.97412	0.17704	0.16248

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

Geometric Data calculated at HSEh1PBE/cc-pCVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.632	-0.347	-0.053
C2	0.492	0.640	0.091
S3	-1.158	-0.100	-0.080
H4	2.595	0.165	0.015
H5	1.599	-1.101	0.736
H6	1.582	-0.865	-1.011
H7	0.544	1.174	1.040
H8	0.528	1.391	-0.700
H9	-1.074	-0.924	0.976

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5147	2.8007	1.0931	1.0914	1.0902	2.1665	2.1589	2.9521
C2	1.5147		1.8160	2.1570	2.1614	2.1601	1.0902	1.0914	2.3838
S3	2.8007	1.8160		3.7631	3.0444	2.9929	2.4026	2.3338	1.3429
H4	1.0931	2.1570	3.7631		1.7651	1.7719	2.5051	2.5073	3.9463
H5	1.0914	2.1614	3.0444	1.7651		1.7630	2.5266	3.0693	2.6898
H6	1.0902	2.1601	2.9929	1.7719	1.7630		3.0728	2.5096	3.3180
H7	2.1665	1.0902	2.4026	2.5051	2.5266	3.0728		1.7529	2.6505
H8	2.1589	1.0914	2.3338	2.5073	3.0693	2.5096	1.7529		3.2765
H9	2.9521	2.3838	1.3429	3.9463	2.6898	3.3180	2.6505	3.2765

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.165	C1	C2	H7	111.507
C1	C2	H8	110.820	C2	C1	H4	110.567
C2	C1	H5	111.022	C2	C1	H6	110.992
C2	S3	H9	96.845	S3	C2	H7	108.954
S3	C2	H8	103.978	H4	C1	H5	107.811
H4	C1	H6	108.501	H5	C1	H6	107.828
H7	C2	H8	106.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pCVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.322
2	C	-0.213
3	S	-0.182
4	H	0.111
5	H	0.112
6	H	0.125
7	H	0.134
8	H	0.129
9	H	0.105

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

	x	y	z	Total
	1.508	0.142	0.682	1.661
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.005	1.288	-0.671
y	1.288	-27.049	-1.647
z	-0.671	-1.647	-26.844

Traceless
	x	y	z
x	-2.059	1.288	-0.671
y	1.288	0.875	-1.647
z	-0.671	-1.647	1.183

Polar
3z²-r²	2.367
x²-y²	-1.956
xy	1.288
xz	-0.671
yz	-1.647

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

	x	y	z
x	7.901	0.365	0.017
y	0.365	6.027	-0.243
z	0.017	-0.243	5.706

<r²> (average value of r²) Å²

<r²>	83.408
(<r²>)^1/2	9.133

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HSEh1PBE/cc-pCVTZ

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: HSEh1PBE/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)