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 wB97X-D/cc-pCVTZ

	hartrees
Energy at 0K	-478.041586
Energy at 298.15K
HF Energy	-478.041586
Nuclear repulsion energy	107.701789

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 wB97X-D/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3136	23.29
2	A'	3084	3084	20.68
3	A'	3057	3057	20.01
4	A'	2758	2758	4.01
5	A'	1512	1512	2.94
6	A'	1499	1499	3.06
7	A'	1426	1426	4.24
8	A'	1305	1305	27.35
9	A'	1121	1121	1.75
10	A'	1007	1007	3.46
11	A'	867	867	1.08
12	A'	690	690	1.01
13	A'	308	308	2.09
14	A"	3146	3146	25.94
15	A"	3123	3123	1.46
16	A"	1495	1495	9.40
17	A"	1273	1273	0.50
18	A"	1051	1051	0.28
19	A"	798	798	3.47
20	A"	230	230	2.63
21	A"	173	173	14.33

Unscaled Zero Point Vibrational Energy (zpe) 16528.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16528.1 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 wB97X-D/cc-pCVTZ

A	B	C
0.96279	0.18283	0.16300

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

Geometric Data calculated at wB97X-D/cc-pCVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.684	0.000
C2	0.000	0.827	0.000
S3	-0.755	-0.833	0.000
H4	1.982	1.668	0.000
H5	1.858	0.145	0.883
H6	1.858	0.145	-0.883
H7	-0.332	1.367	0.884
H8	-0.332	1.367	-0.884
H9	-2.035	-0.438	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5207	2.7295	1.0897	1.0899	1.0899	2.1576	2.1576	3.7220
C2	1.5207		1.8231	2.1536	2.1666	2.1666	1.0881	1.0881	2.3958
S3	2.7295	1.8231		3.7079	2.9263	2.9263	2.4085	2.4085	1.3390
H4	1.0897	2.1536	3.7079		1.7646	1.7646	2.4954	2.4954	4.5358
H5	1.0899	2.1666	2.9263	1.7646		1.7659	2.5072	3.0673	4.0336
H6	1.0899	2.1666	2.9263	1.7646	1.7659		3.0673	2.5072	4.0336
H7	2.1576	1.0881	2.4085	2.4954	2.5072	3.0673		1.7681	2.6346
H8	2.1576	1.0881	2.4085	2.4954	3.0673	2.5072	1.7681		2.6346
H9	3.7220	2.3958	1.3390	4.5358	4.0336	4.0336	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	109.095	C1	C2	H7	110.494
C1	C2	H8	110.494	C2	C1	H4	110.078
C2	C1	H5	111.110	C2	C1	H6	111.110
C2	S3	H9	97.334	S3	C2	H7	109.021
S3	C2	H8	109.021	H4	C1	H5	108.111
H4	C1	H6	108.111	H5	C1	H6	108.212
H7	C2	H8	108.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pCVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.285
2	C	-0.180
3	S	-0.187
4	H	0.099
5	H	0.106
6	H	0.106
7	H	0.115
8	H	0.115
9	H	0.111

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

	x	y	z	Total
	0.047	1.671	0.000	1.671
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.786	-0.227	0.000
y	-0.227	-28.025	0.000
z	0.000	0.000	-28.700

Traceless
	x	y	z
x	3.577	-0.227	0.000
y	-0.227	-1.282	0.000
z	0.000	0.000	-2.294

Polar
3z²-r²	-4.589
x²-y²	3.239
xy	-0.227
xz	0.000
yz	0.000

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

	x	y	z
x	7.229	0.877	0.000
y	0.877	6.828	0.000
z	0.000	0.000	5.262

<r²> (average value of r²) Å²

<r²>	82.922
(<r²>)^1/2	9.106

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pCVTZ

	hartrees
Energy at 0K	-478.042530
Energy at 298.15K
HF Energy	-478.042530
Nuclear repulsion energy	107.446120

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 wB97X-D/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3142	26.47
2	A	3122	3122	11.67
3	A	3114	3114	18.44
4	A	3079	3079	13.18
5	A	3045	3045	24.70
6	A	2737	2737	4.04
7	A	1505	1505	3.19
8	A	1498	1498	10.16
9	A	1487	1487	1.90
10	A	1421	1421	4.58
11	A	1318	1318	17.24
12	A	1289	1289	2.27
13	A	1130	1130	6.31
14	A	1076	1076	0.20
15	A	999	999	6.23
16	A	886	886	6.25
17	A	744	744	1.80
18	A	674	674	2.80
19	A	334	334	1.34
20	A	257	257	1.92
21	A	205	205	14.33

Unscaled Zero Point Vibrational Energy (zpe) 16530.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16530.8 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 wB97X-D/cc-pCVTZ

A	B	C
0.97277	0.17649	0.16194

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

Geometric Data calculated at wB97X-D/cc-pCVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.635	-0.349	-0.053
C2	0.493	0.642	0.090
S3	-1.160	-0.100	-0.080
H4	2.595	0.165	0.022
H5	1.597	-1.104	0.732
H6	1.590	-0.860	-1.013
H7	0.545	1.172	1.040
H8	0.531	1.392	-0.698
H9	-1.073	-0.925	0.972

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5190	2.8062	1.0913	1.0903	1.0890	2.1666	2.1601	2.9525
C2	1.5190		1.8190	2.1574	2.1635	2.1625	1.0884	1.0896	2.3837
S3	2.8062	1.8190		3.7658	3.0444	3.0014	2.4034	2.3386	1.3396
H4	1.0913	2.1574	3.7658		1.7640	1.7701	2.5007	2.5072	3.9430
H5	1.0903	2.1635	3.0444	1.7640		1.7625	2.5264	3.0684	2.6868
H6	1.0890	2.1625	3.0014	1.7701	1.7625		3.0714	2.5082	3.3220
H7	2.1666	1.0884	2.4034	2.5007	2.5264	3.0714		1.7519	2.6493
H8	2.1601	1.0896	2.3386	2.5072	3.0684	2.5082	1.7519		3.2762
H9	2.9525	2.3837	1.3396	3.9430	2.6868	3.3220	2.6493	3.2762

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.129	C1	C2	H7	111.318
C1	C2	H8	110.732	C2	C1	H4	110.408
C2	C1	H5	110.955	C2	C1	H6	110.956
C2	S3	H9	96.823	S3	C2	H7	108.903
S3	C2	H8	104.212	H4	C1	H5	107.913
H4	C1	H6	108.554	H5	C1	H6	107.948
H7	C2	H8	107.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pCVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.277
2	C	-0.184
3	S	-0.182
4	H	0.097
5	H	0.097
6	H	0.109
7	H	0.121
8	H	0.113
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
	1.535	0.138	0.691	1.689
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.926	1.304	-0.685
y	1.304	-26.952	-1.645
z	-0.685	-1.645	-26.776

Traceless
	x	y	z
x	-2.062	1.304	-0.685
y	1.304	0.899	-1.645
z	-0.685	-1.645	1.163

Polar
3z²-r²	2.327
x²-y²	-1.974
xy	1.304
xz	-0.685
yz	-1.645

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

	x	y	z
x	7.778	0.377	0.028
y	0.377	5.990	-0.250
z	0.028	-0.250	5.682

<r²> (average value of r²) Å²

<r²>	83.530
(<r²>)^1/2	9.139

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: wB97X-D/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: wB97X-D/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)