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 PBEPBEultrafine/cc-pCVTZ

	hartrees
Energy at 0K	-477.776691
Energy at 298.15K
HF Energy	-477.776691
Nuclear repulsion energy	107.007440

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 PBEPBEultrafine/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3040	3040	20.18
2	A'	2983	2983	21.73
3	A'	2968	2968	18.59
4	A'	2611	2611	4.72
5	A'	1452	1452	2.78
6	A'	1436	1436	2.58
7	A'	1358	1358	4.77
8	A'	1244	1244	28.66
9	A'	1078	1078	1.19
10	A'	971	971	4.51
11	A'	829	829	0.58
12	A'	658	658	0.99
13	A'	289	289	2.04
14	A"	3049	3049	25.62
15	A"	3023	3023	0.08
16	A"	1440	1440	9.55
17	A"	1223	1223	0.54
18	A"	1005	1005	0.33
19	A"	765	765	4.03
20	A"	241	241	0.69
21	A"	165	165	13.98

Unscaled Zero Point Vibrational Energy (zpe) 15914.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15914.0 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 PBEPBEultrafine/cc-pCVTZ

A	B	C
0.94756	0.18095	0.16123

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

Geometric Data calculated at PBEPBEultrafine/cc-pCVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.690	0.000
C2	0.000	0.834	0.000
S3	-0.757	-0.840	0.000
H4	1.993	1.681	0.000
H5	1.866	0.146	0.889
H6	1.866	0.146	-0.889
H7	-0.338	1.378	0.892
H8	-0.338	1.378	-0.892
H9	-2.049	-0.436	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5249	2.7417	1.0990	1.0987	1.0987	2.1709	2.1709	3.7403
C2	1.5249		1.8373	2.1656	2.1781	2.1781	1.0978	1.0978	2.4103
S3	2.7417	1.8373		3.7308	2.9395	2.9395	2.4273	2.4273	1.3536
H4	1.0990	2.1656	3.7308		1.7785	1.7785	2.5137	2.5137	4.5625
H5	1.0987	2.1781	2.9395	1.7785		1.7784	2.5243	3.0893	4.0559
H6	1.0987	2.1781	2.9395	1.7785	1.7784		3.0893	2.5243	4.0559
H7	2.1709	1.0978	2.4273	2.5137	2.5243	3.0893		1.7833	2.6483
H8	2.1709	1.0978	2.4273	2.5137	3.0893	2.5243	1.7833		2.6483
H9	3.7403	2.4103	1.3536	4.5625	4.0559	4.0559	2.6483	2.6483

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.908	C1	C2	H7	110.672
C1	C2	H8	110.672	C2	C1	H4	110.181
C2	C1	H5	111.195	C2	C1	H6	111.195
C2	S3	H9	96.949	S3	C2	H7	108.964
S3	C2	H8	108.964	H4	C1	H5	108.048
H4	C1	H6	108.048	H5	C1	H6	108.053
H7	C2	H8	108.625

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.370
2	C	-0.226
3	S	-0.185
4	H	0.126
5	H	0.134
6	H	0.134
7	H	0.140
8	H	0.140
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
	0.069	1.608	0.000	1.610
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.123	-0.235	0.000
y	-0.235	-28.197	0.000
z	0.000	0.000	-28.962

Traceless
	x	y	z
x	3.456	-0.235	0.000
y	-0.235	-1.154	0.000
z	0.000	0.000	-2.303

Polar
3z²-r²	-4.605
x²-y²	3.073
xy	-0.235
xz	0.000
yz	0.000

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

	x	y	z
x	7.619	0.947	0.000
y	0.947	7.097	0.000
z	0.000	0.000	5.441

<r²> (average value of r²) Å²

<r²>	83.835
(<r²>)^1/2	9.156

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pCVTZ

	hartrees
Energy at 0K	-477.777695
Energy at 298.15K
HF Energy	-477.777695
Nuclear repulsion energy	106.692742

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 PBEPBEultrafine/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3052	23.93
2	A	3029	3029	18.10
3	A	3020	3020	10.46
4	A	2984	2984	12.98
5	A	2959	2959	26.51
6	A	2604	2604	4.71
7	A	1446	1446	2.86
8	A	1437	1437	10.22
9	A	1423	1423	1.72
10	A	1357	1357	4.40
11	A	1253	1253	16.44
12	A	1235	1235	4.24
13	A	1083	1083	5.19
14	A	1034	1034	0.52
15	A	959	959	7.74
16	A	844	844	5.54
17	A	712	712	2.19
18	A	639	639	2.78
19	A	317	317	1.62
20	A	246	246	1.70
21	A	205	205	12.64

Unscaled Zero Point Vibrational Energy (zpe) 15919.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15919.1 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 PBEPBEultrafine/cc-pCVTZ

A	B	C
0.96245	0.17391	0.15979

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

Geometric Data calculated at PBEPBEultrafine/cc-pCVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.349	-0.053
C2	0.499	0.642	0.092
S3	-1.168	-0.101	-0.081
H4	2.615	0.170	0.008
H5	1.619	-1.105	0.744
H6	1.593	-0.875	-1.016
H7	0.548	1.182	1.047
H8	0.530	1.399	-0.706
H9	-1.084	-0.920	0.994

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5234	2.8250	1.1011	1.0990	1.0978	2.1815	2.1739	2.9785
C2	1.5234		1.8331	2.1698	2.1756	2.1741	1.0981	1.0993	2.3996
S3	2.8250	1.8331		3.7936	3.0751	3.0162	2.4216	2.3498	1.3544
H4	1.1011	2.1698	3.7936		1.7775	1.7842	2.5244	2.5228	3.9795
H5	1.0990	2.1756	3.0751	1.7775		1.7752	2.5426	3.0911	2.7200
H6	1.0978	2.1741	3.0162	1.7842	1.7752		3.0945	2.5290	3.3474
H7	2.1815	1.0981	2.4216	2.5244	2.5426	3.0945		1.7661	2.6612
H8	2.1739	1.0993	2.3498	2.5228	3.0911	2.5290	1.7661		3.2965
H9	2.9785	2.3996	1.3544	3.9795	2.7200	3.3474	2.6612	3.2965

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.316	C1	C2	H7	111.618
C1	C2	H8	110.934	C2	C1	H4	110.503
C2	C1	H5	111.089	C2	C1	H6	111.046
C2	S3	H9	96.513	S3	C2	H7	108.804
S3	C2	H8	103.674	H4	C1	H5	107.785
H4	C1	H6	108.475	H5	C1	H6	107.822
H7	C2	H8	106.971

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.359
2	C	-0.235
3	S	-0.182
4	H	0.122
5	H	0.125
6	H	0.137
7	H	0.145
8	H	0.140
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
	1.466	0.153	0.659	1.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.105	1.250	-0.641
y	1.250	-27.286	-1.617
z	-0.641	-1.617	-27.000

Traceless
	x	y	z
x	-1.962	1.250	-0.641
y	1.250	0.767	-1.617
z	-0.641	-1.617	1.195

Polar
3z²-r²	2.390
x²-y²	-1.819
xy	1.250
xz	-0.641
yz	-1.617

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

	x	y	z
x	8.276	0.361	0.008
y	0.361	6.217	-0.251
z	0.008	-0.251	5.897

<r²> (average value of r²) Å²

<r²>	84.615
(<r²>)^1/2	9.199

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)