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 B97D3/cc-pVDZ

	hartrees
Energy at 0K	-477.984351
Energy at 298.15K
HF Energy	-477.984351
Nuclear repulsion energy	106.280241

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 B97D3/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3040	24.47
2	A'	2997	2972	28.91
3	A'	2984	2959	26.49
4	A'	2626	2603	12.50
5	A'	1451	1439	1.46
6	A'	1438	1426	1.08
7	A'	1368	1357	1.35
8	A'	1255	1245	42.38
9	A'	1086	1077	0.87
10	A'	977	969	4.57
11	A'	841	834	0.85
12	A'	645	639	2.13
13	A'	298	296	2.29
14	A"	3075	3049	37.17
15	A"	3047	3021	2.71
16	A"	1438	1426	6.45
17	A"	1233	1222	0.77
18	A"	1011	1003	0.21
19	A"	777	770	3.72
20	A"	253	250	0.71
21	A"	164	162	16.01

Unscaled Zero Point Vibrational Energy (zpe) 16015.4 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 15879.3 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 B97D3/cc-pVDZ

A	B	C
0.94100	0.17794	0.15876

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

Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	0.709	0.000
C2	0.000	0.839	0.000
S3	-0.758	-0.853	0.000
H4	1.989	1.711	0.000
H5	1.878	0.165	0.895
H6	1.878	0.165	-0.895
H7	-0.346	1.384	0.896
H8	-0.346	1.384	-0.896
H9	-2.056	-0.440	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5284	2.7648	1.1055	1.1052	1.1052	2.1801	2.1801	3.7583
C2	1.5284		1.8542	2.1722	2.1862	2.1862	1.1048	1.1048	2.4209
S3	2.7648	1.8542		3.7584	2.9643	2.9643	2.4452	2.4452	1.3614
H4	1.1055	2.1722	3.7584		1.7893	1.7893	2.5229	2.5229	4.5813
H5	1.1052	2.1862	2.9643	1.7893		1.7892	2.5358	3.1045	4.0789
H6	1.1052	2.1862	2.9643	1.7893	1.7892		3.1045	2.5358	4.0789
H7	2.1801	1.1048	2.4452	2.5229	2.5358	3.1045		1.7928	2.6557
H8	2.1801	1.1048	2.4452	2.5229	3.1045	2.5358	1.7928		2.6557
H9	3.7583	2.4209	1.3614	4.5813	4.0789	4.0789	2.6557	2.6557

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.264	C1	C2	H7	110.741
C1	C2	H8	110.741	C2	C1	H4	110.079
C2	C1	H5	111.205	C2	C1	H6	111.205
C2	S3	H9	96.473	S3	C2	H7	108.794
S3	C2	H8	108.794	H4	C1	H5	108.074
H4	C1	H6	108.074	H5	C1	H6	108.088
H7	C2	H8	108.458

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.021
2	C	-0.131
3	S	-0.121
4	H	0.028
5	H	0.035
6	H	0.035
7	H	0.050
8	H	0.050
9	H	0.073

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

	x	y	z	Total
	-0.015	1.575	0.000	1.575
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.578	-0.172	0.000
y	-0.172	-27.841	0.000
z	0.000	0.000	-28.529

Traceless
	x	y	z
x	3.607	-0.172	0.000
y	-0.172	-1.287	0.000
z	0.000	0.000	-2.320

Polar
3z²-r²	-4.640
x²-y²	3.263
xy	-0.172
xz	0.000
yz	0.000

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

	x	y	z
x	6.894	0.867	0.000
y	0.867	6.293	0.000
z	0.000	0.000	4.461

<r²> (average value of r²) Å²

<r²>	84.544
(<r²>)^1/2	9.195

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVDZ

	hartrees
Energy at 0K	-477.985697
Energy at 298.15K
HF Energy	-477.985697
Nuclear repulsion energy	106.073871

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 B97D3/cc-pVDZ

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	3079	3053	32.46	18.33	0.74	0.85
2	A	3056	3030	22.52	90.45	0.71	0.83
3	A	3047	3021	13.14	131.26	0.73	0.85
4	A	3002	2977	21.95	141.26	0.09	0.16
5	A	2975	2949	34.18	165.17	0.05	0.10
6	A	2618	2596	11.51	119.11	0.29	0.45
7	A	1446	1434	1.55	9.19	0.75	0.85
8	A	1436	1423	7.56	14.09	0.74	0.85
9	A	1427	1415	0.51	15.41	0.75	0.85
10	A	1366	1354	0.95	4.06	0.72	0.84
11	A	1262	1251	23.36	2.88	0.75	0.86
12	A	1241	1231	5.87	5.54	0.75	0.85
13	A	1090	1081	5.48	7.65	0.74	0.85
14	A	1039	1031	0.81	5.54	0.46	0.63
15	A	965	957	7.60	5.27	0.75	0.86
16	A	855	847	5.36	3.83	0.66	0.79
17	A	726	720	1.95	3.01	0.40	0.58
18	A	628	623	4.48	11.75	0.26	0.41
19	A	325	322	1.89	1.92	0.55	0.71
20	A	265	263	2.54	1.37	0.67	0.80
21	A	212	211	14.47	9.97	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16029.7 cm^-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 15893.5 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 B97D3/cc-pVDZ

A	B	C
0.94962	0.17213	0.15804

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

Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.651	-0.353	-0.055
C2	0.507	0.647	0.092
S3	-1.176	-0.100	-0.081
H4	2.628	0.165	0.010
H5	1.619	-1.114	0.747
H6	1.596	-0.880	-1.024
H7	0.559	1.186	1.055
H8	0.540	1.409	-0.709
H9	-1.076	-0.933	0.992

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5271	2.8385	1.1073	1.1058	1.1042	2.1897	2.1837	2.9777
C2	1.5271		1.8494	2.1765	2.1834	2.1827	1.1050	1.1055	2.4110
S3	2.8385	1.8494		3.8138	3.0860	3.0302	2.4402	2.3694	1.3621
H4	1.1073	2.1765	3.8138		1.7878	1.7956	2.5327	2.5347	3.9854
H5	1.1058	2.1834	3.0860	1.7878		1.7865	2.5510	3.1062	2.7113
H6	1.1042	2.1827	3.0302	1.7956	1.7865		3.1092	2.5407	3.3472
H7	2.1897	1.1050	2.4402	2.5327	2.5510	3.1092		1.7782	2.6774
H8	2.1837	1.1055	2.3694	2.5347	3.1062	2.5407	1.7782		3.3147
H9	2.9777	2.4110	1.3621	3.9854	2.7113	3.3472	2.6774	3.3147

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.078	C1	C2	H7	111.589
C1	C2	H8	111.080	C2	C1	H4	110.398
C2	C1	H5	111.039	C2	C1	H6	111.081
C2	S3	H9	96.121	S3	C2	H7	108.746
S3	C2	H8	103.743	H4	C1	H5	107.765
H4	C1	H6	108.567	H5	C1	H6	107.875
H7	C2	H8	107.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.003
2	C	-0.137
3	S	-0.120
4	H	0.022
5	H	0.023
6	H	0.033
7	H	0.051
8	H	0.056
9	H	0.073

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

	x	y	z	Total
	1.426	0.077	0.705	1.593
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.654	1.250	-0.701
y	1.250	-26.817	-1.589
z	-0.701	-1.589	-26.645

Traceless
	x	y	z
x	-1.923	1.250	-0.701
y	1.250	0.832	-1.589
z	-0.701	-1.589	1.091

Polar
3z²-r²	2.181
x²-y²	-1.837
xy	1.250
xz	-0.701
yz	-1.589

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

	x	y	z
x	7.286	0.491	0.040
y	0.491	5.394	-0.446
z	0.040	-0.446	5.149

<r²> (average value of r²) Å²

<r²>	85.060
(<r²>)^1/2	9.223

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B97D3/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: B97D3/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)