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/6-31G(2df,p)

	hartrees
Energy at 0K	-477.714239
Energy at 298.15K	-477.720337
HF Energy	-477.714239
Nuclear repulsion energy	106.771587

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	3029	16.77
2	A'	2997	2966	19.79
3	A'	2982	2951	16.63
4	A'	2625	2598	5.64
5	A'	1454	1439	1.93
6	A'	1435	1420	2.32
7	A'	1360	1346	2.47
8	A'	1245	1232	38.17
9	A'	1082	1071	1.10
10	A'	975	965	4.13
11	A'	829	820	1.01
12	A'	662	655	1.34
13	A'	290	287	2.26
14	A"	3071	3039	21.97
15	A"	3044	3013	0.42
16	A"	1443	1428	7.03
17	A"	1225	1212	0.63
18	A"	1005	994	0.18
19	A"	765	757	3.95
20	A"	247	244	0.55
21	A"	147	145	17.14

Unscaled Zero Point Vibrational Energy (zpe) 15969.5 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15805.0 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 PBEPBE/6-31G(2df,p)

A	B	C
0.94362	0.18014	0.16052

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.692	0.000
C2	0.000	0.835	0.000
S3	-0.758	-0.842	0.000
H4	1.995	1.687	0.000
H5	1.871	0.148	0.892
H6	1.871	0.148	-0.892
H7	-0.340	1.380	0.894
H8	-0.340	1.380	-0.894
H9	-2.052	-0.435	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5280	2.7480	1.1019	1.1017	1.1017	2.1765	2.1765	3.7468
C2	1.5280		1.8411	2.1694	2.1834	2.1834	1.1009	1.1009	2.4134
S3	2.7480	1.8411		3.7390	2.9473	2.9473	2.4318	2.4318	1.3558
H4	1.1019	2.1694	3.7390		1.7835	1.7835	2.5193	2.5193	4.5698
H5	1.1017	2.1834	2.9473	1.7835		1.7833	2.5310	3.0976	4.0644
H6	1.1017	2.1834	2.9473	1.7835	1.7833		3.0976	2.5310	4.0644
H7	2.1765	1.1009	2.4318	2.5193	2.5310	3.0976		1.7885	2.6507
H8	2.1765	1.1009	2.4318	2.5193	3.0976	2.5310	1.7885		2.6507
H9	3.7468	2.4134	1.3558	4.5698	4.0644	4.0644	2.6507	2.6507

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.950	C1	C2	H7	110.721
C1	C2	H8	110.721	C2	C1	H4	110.098
C2	C1	H5	111.223	C2	C1	H6	111.223
C2	S3	H9	96.864	S3	C2	H7	108.885
S3	C2	H8	108.885	H4	C1	H5	108.060
H4	C1	H6	108.060	H5	C1	H6	108.059
H7	C2	H8	108.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.405
2	C	-0.204
3	S	-0.271
4	H	0.135
5	H	0.148
6	H	0.148
7	H	0.143
8	H	0.143
9	H	0.164

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

	x	y	z	Total
	0.069	1.736	0.000	1.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.456	-0.297	0.000
y	-0.297	-27.878	0.000
z	0.000	0.000	-28.643

Traceless
	x	y	z
x	3.804	-0.297	0.000
y	-0.297	-1.328	0.000
z	0.000	0.000	-2.476

Polar
3z²-r²	-4.952
x²-y²	3.422
xy	-0.297
xz	0.000
yz	0.000

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

	x	y	z
x	6.791	0.874	0.000
y	0.874	6.381	0.000
z	0.000	0.000	5.101

<r²> (average value of r²) Å²

<r²>	83.859
(<r²>)^1/2	9.157

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-477.715285
Energy at 298.15K	-477.721532
HF Energy	-477.715285
Nuclear repulsion energy	106.488088

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3043	19.83
2	A	3051	3020	16.97
3	A	3041	3010	7.28
4	A	2999	2968	12.62
5	A	2973	2943	23.19
6	A	2625	2598	5.26
7	A	1449	1434	1.89
8	A	1440	1425	8.06
9	A	1423	1408	0.98
10	A	1357	1343	2.20
11	A	1253	1240	21.35
12	A	1234	1221	5.63
13	A	1086	1075	6.58
14	A	1036	1025	1.00
15	A	962	952	7.19
16	A	846	837	6.37
17	A	715	707	2.07
18	A	644	637	3.43
19	A	318	315	2.43
20	A	257	255	3.47
21	A	227	225	12.87

Unscaled Zero Point Vibrational Energy (zpe) 16004.4 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 15839.6 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/6-31G(2df,p)

A	B	C
0.95657	0.17353	0.15920

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.647	-0.350	-0.055
C2	0.500	0.645	0.093
S3	-1.171	-0.099	-0.080
H4	2.619	0.170	0.012
H5	1.618	-1.111	0.742
H6	1.596	-0.873	-1.022
H7	0.551	1.186	1.051
H8	0.529	1.403	-0.707
H9	-1.065	-0.953	0.969

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5265	2.8293	1.1038	1.1021	1.1007	2.1874	2.1795	2.9612
C2	1.5265		1.8370	2.1733	2.1808	2.1795	1.1012	1.1022	2.4026
S3	2.8293	1.8370		3.8001	3.0777	3.0237	2.4274	2.3541	1.3565
H4	1.1038	2.1733	3.8001		1.7819	1.7895	2.5275	2.5308	3.9682
H5	1.1021	2.1808	3.0777	1.7819		1.7803	2.5513	3.0993	2.6966
H6	1.1007	2.1795	3.0237	1.7895	1.7803		3.1029	2.5335	3.3246
H7	2.1874	1.1012	2.4274	2.5275	2.5513	3.1029		1.7712	2.6820
H8	2.1795	1.1022	2.3541	2.5308	3.0993	2.5335	1.7712		3.3023
H9	2.9612	2.4026	1.3565	3.9682	2.6966	3.3246	2.6820	3.3023

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.217	C1	C2	H7	111.680
C1	C2	H8	110.993	C2	C1	H4	110.404
C2	C1	H5	111.098	C2	C1	H6	111.079
C2	S3	H9	96.426	S3	C2	H7	108.819
S3	C2	H8	103.606	H4	C1	H5	107.760
H4	C1	H6	108.540	H5	C1	H6	107.840
H7	C2	H8	107.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.395
2	C	-0.206
3	S	-0.271
4	H	0.130
5	H	0.133
6	H	0.148
7	H	0.145
8	H	0.150
9	H	0.166

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

	x	y	z	Total
	1.618	0.106	0.711	1.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.808	1.265	-0.658
y	1.265	-26.691	-1.693
z	-0.658	-1.693	-26.681

Traceless
	x	y	z
x	-2.121	1.265	-0.658
y	1.265	1.053	-1.693
z	-0.658	-1.693	1.068

Polar
3z²-r²	2.136
x²-y²	-2.117
xy	1.265
xz	-0.658
yz	-1.693

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

	x	y	z
x	7.404	0.344	-0.005
y	0.344	5.631	-0.190
z	-0.005	-0.190	5.357

<r²> (average value of r²) Å²

<r²>	84.571
(<r²>)^1/2	9.196

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBEPBE/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)