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/6-31+G**

	hartrees
Energy at 0K	-477.786887
Energy at 298.15K
HF Energy	-477.786887
Nuclear repulsion energy	107.363196

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3007	20.01
2	A'	3087	2948	23.10
3	A'	3066	2927	21.31
4	A'	2720	2597	11.58
5	A'	1506	1438	4.15
6	A'	1492	1425	3.15
7	A'	1419	1355	7.79
8	A'	1313	1253	41.75
9	A'	1124	1073	2.49
10	A'	1011	965	3.98
11	A'	868	829	2.45
12	A'	691	660	1.04
13	A'	304	290	2.93
14	A"	3160	3017	23.82
15	A"	3137	2995	0.01
16	A"	1497	1429	11.76
17	A"	1272	1214	0.87
18	A"	1055	1007	0.40
19	A"	795	759	4.16
20	A"	261	249	0.53
21	A"	138	132	22.14

Unscaled Zero Point Vibrational Energy (zpe) 16531.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15784.5 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 HSEh1PBE/6-31+G**

A	B	C
0.95816	0.18172	0.16206

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.690	0.000
C2	0.000	0.829	0.000
S3	-0.756	-0.838	0.000
H4	1.982	1.680	0.000
H5	1.863	0.151	0.886
H6	1.863	0.151	-0.886
H7	-0.332	1.374	0.888
H8	-0.332	1.374	-0.888
H9	-2.041	-0.442	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5207	2.7364	1.0946	1.0943	1.0943	2.1600	2.1600	3.7316
C2	1.5207		1.8300	2.1569	2.1714	2.1714	1.0936	1.0936	2.4045
S3	2.7364	1.8300		3.7193	2.9360	2.9360	2.4209	2.4209	1.3456
H4	1.0946	2.1569	3.7193		1.7711	1.7711	2.4972	2.4972	4.5484
H5	1.0943	2.1714	2.9360	1.7711		1.7725	2.5127	3.0758	4.0473
H6	1.0943	2.1714	2.9360	1.7711	1.7725		3.0758	2.5127	4.0473
H7	2.1600	1.0936	2.4209	2.4972	2.5127	3.0758		1.7755	2.6470
H8	2.1600	1.0936	2.4209	2.4972	3.0758	2.5127	1.7755		2.6470
H9	3.7316	2.4045	1.3456	4.5484	4.0473	4.0473	2.6470	2.6470

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.157	C1	C2	H7	110.361
C1	C2	H8	110.361	C2	C1	H4	110.051
C2	C1	H5	111.225	C2	C1	H6	111.225
C2	S3	H9	97.257	S3	C2	H7	109.197
S3	C2	H8	109.197	H4	C1	H5	108.024
H4	C1	H6	108.024	H5	C1	H6	108.173
H7	C2	H8	108.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.506
2	C	-0.440
3	S	-0.066
4	H	0.176
5	H	0.183
6	H	0.183
7	H	0.198
8	H	0.198
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
	-0.069	1.843	0.000	1.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.775	-0.231	0.000
y	-0.231	-28.596	0.000
z	0.000	0.000	-29.265

Traceless
	x	y	z
x	4.155	-0.231	0.000
y	-0.231	-1.576	0.000
z	0.000	0.000	-2.579

Polar
3z²-r²	-5.158
x²-y²	3.821
xy	-0.231
xz	0.000
yz	0.000

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

	x	y	z
x	6.781	0.852	0.000
y	0.852	6.594	0.000
z	0.000	0.000	5.684

<r²> (average value of r²) Å²

<r²>	83.555
(<r²>)^1/2	9.141

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-477.787951
Energy at 298.15K	-477.794323
HF Energy	-477.787951
Nuclear repulsion energy	107.122975

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3019	22.96
2	A	3141	2999	10.73
3	A	3132	2990	17.11
4	A	3090	2951	15.43
5	A	3058	2919	26.39
6	A	2726	2603	9.87
7	A	1500	1432	4.18
8	A	1493	1426	12.61
9	A	1481	1414	2.35
10	A	1416	1352	6.99
11	A	1318	1258	19.95
12	A	1284	1226	4.44
13	A	1132	1081	10.76
14	A	1079	1030	0.69
15	A	1002	956	7.85
16	A	879	840	9.60
17	A	746	712	2.34
18	A	677	646	3.82
19	A	332	317	2.83
20	A	271	258	4.13
21	A	241	230	18.65

Unscaled Zero Point Vibrational Energy (zpe) 16578.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15829.5 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 HSEh1PBE/6-31+G**

A	B	C
0.96721	0.17561	0.16106

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.349	-0.054
C2	0.496	0.642	0.092
S3	-1.164	-0.099	-0.079
H4	2.602	0.167	0.011
H5	1.610	-1.104	0.738
H6	1.586	-0.869	-1.015
H7	0.553	1.178	1.044
H8	0.535	1.396	-0.701
H9	-1.063	-0.946	0.962

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5189	2.8124	1.0962	1.0949	1.0935	2.1708	2.1635	2.9460
C2	1.5189		1.8260	2.1606	2.1702	2.1672	1.0939	1.0944	2.3901
S3	2.8124	1.8260		3.7764	3.0613	3.0052	2.4164	2.3471	1.3462
H4	1.0962	2.1606	3.7764		1.7692	1.7768	2.5074	2.5081	3.9466
H5	1.0949	2.1702	3.0613	1.7692		1.7691	2.5331	3.0789	2.6865
H6	1.0935	2.1672	3.0052	1.7768	1.7691		3.0813	2.5172	3.3061
H7	2.1708	1.0939	2.4164	2.5074	2.5331	3.0813		1.7583	2.6704
H8	2.1635	1.0944	2.3471	2.5081	3.0789	2.5172	1.7583		3.2874
H9	2.9460	2.3901	1.3462	3.9466	2.6865	3.3061	2.6704	3.2874

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.139	C1	C2	H7	111.329
C1	C2	H8	110.719	C2	C1	H4	110.376
C2	C1	H5	111.220	C2	C1	H6	111.069
C2	S3	H9	96.614	S3	C2	H7	109.113
S3	C2	H8	104.149	H4	C1	H5	107.700
H4	C1	H6	108.472	H5	C1	H6	107.881
H7	C2	H8	106.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.576
2	C	-0.354
3	S	-0.066
4	H	0.170
5	H	0.169
6	H	0.185
7	H	0.202
8	H	0.200
9	H	0.068

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

	x	y	z	Total
	1.668	0.084	0.809	1.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.501	1.434	-0.821
y	1.434	-27.252	-1.812
z	-0.821	-1.812	-27.204

Traceless
	x	y	z
x	-2.273	1.434	-0.821
y	1.434	1.100	-1.812
z	-0.821	-1.812	1.173

Polar
3z²-r²	2.346
x²-y²	-2.249
xy	1.434
xz	-0.821
yz	-1.812

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

	x	y	z
x	7.595	0.277	-0.057
y	0.277	6.080	-0.004
z	-0.057	-0.004	5.671

<r²> (average value of r²) Å²

<r²>	84.162
(<r²>)^1/2	9.174

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HSEh1PBE/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)