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/6-31G**

	hartrees
Energy at 0K	-477.784081
Energy at 298.15K
HF Energy	-477.784081
Nuclear repulsion energy	107.411275

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3013	18.99
2	A'	3092	2951	22.81
3	A'	3072	2932	17.77
4	A'	2722	2598	14.32
5	A'	1515	1445	2.81
6	A'	1500	1431	3.06
7	A'	1425	1360	5.59
8	A'	1315	1255	39.90
9	A'	1128	1077	2.35
10	A'	1014	968	3.81
11	A'	869	829	2.70
12	A'	693	661	1.21
13	A'	304	290	2.83
14	A"	3167	3022	26.10
15	A"	3143	2999	0.39
16	A"	1505	1436	8.84
17	A"	1278	1220	0.72
18	A"	1057	1009	0.25
19	A"	796	759	4.90
20	A"	261	249	0.61
21	A"	143	136	22.79

Unscaled Zero Point Vibrational Energy (zpe) 16577.4 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15819.9 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/6-31G**

A	B	C
0.95806	0.18197	0.16225

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.690	0.000
C2	0.000	0.829	0.000
S3	-0.755	-0.838	0.000
H4	1.981	1.679	0.000
H5	1.861	0.151	0.886
H6	1.861	0.151	-0.886
H7	-0.334	1.374	0.887
H8	-0.334	1.374	-0.887
H9	-2.040	-0.440	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5195	2.7344	1.0941	1.0938	1.0938	2.1601	2.1601	3.7284
C2	1.5195		1.8298	2.1559	2.1698	2.1698	1.0933	1.0933	2.4027
S3	2.7344	1.8298		3.7174	2.9330	2.9330	2.4201	2.4201	1.3453
H4	1.0941	2.1559	3.7174		1.7704	1.7704	2.4980	2.4980	4.5455
H5	1.0938	2.1698	2.9330	1.7704		1.7713	2.5128	3.0752	4.0435
H6	1.0938	2.1698	2.9330	1.7704	1.7713		3.0752	2.5128	4.0435
H7	2.1601	1.0933	2.4201	2.4980	2.5128	3.0752		1.7741	2.6438
H8	2.1601	1.0933	2.4201	2.4980	3.0752	2.5128	1.7741		2.6438
H9	3.7284	2.4027	1.3453	4.5455	4.0435	4.0435	2.6438	2.6438

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.103	C1	C2	H7	110.469
C1	C2	H8	110.469	C2	C1	H4	110.090
C2	C1	H5	111.215	C2	C1	H6	111.215
C2	S3	H9	97.173	S3	C2	H7	109.160
S3	C2	H8	109.160	H4	C1	H5	108.034
H4	C1	H6	108.034	H5	C1	H6	108.133
H7	C2	H8	108.453

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.403
2	C	-0.393
3	S	-0.053
4	H	0.143
5	H	0.152
6	H	0.152
7	H	0.165
8	H	0.165
9	H	0.071

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

	x	y	z	Total
	-0.053	1.810	0.000	1.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.292	-0.196	0.000
y	-0.196	-28.125	0.000
z	0.000	0.000	-28.738

Traceless
	x	y	z
x	4.140	-0.196	0.000
y	-0.196	-1.610	0.000
z	0.000	0.000	-2.530

Polar
3z²-r²	-5.060
x²-y²	3.833
xy	-0.196
xz	0.000
yz	0.000

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

	x	y	z
x	6.310	0.806	0.000
y	0.806	5.918	0.000
z	0.000	0.000	4.537

<r²> (average value of r²) Å²

<r²>	83.170
(<r²>)^1/2	9.120

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-477.785081
Energy at 298.15K	-477.791448
HF Energy	-477.785081
Nuclear repulsion energy	107.140972

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3024	23.35
2	A	3148	3004	13.03
3	A	3139	2995	13.55
4	A	3095	2954	15.02
5	A	3064	2924	22.84
6	A	2726	2601	13.21
7	A	1509	1440	3.05
8	A	1501	1433	10.04
9	A	1488	1420	1.95
10	A	1422	1357	4.20
11	A	1320	1260	19.63
12	A	1288	1229	4.34
13	A	1135	1083	11.23
14	A	1082	1033	0.47
15	A	1004	958	7.44
16	A	881	840	9.79
17	A	745	711	2.34
18	A	677	646	3.81
19	A	332	317	3.03
20	A	271	258	4.28
21	A	239	228	17.89

Unscaled Zero Point Vibrational Energy (zpe) 16617.0 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15857.6 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 HSEh1PBE/6-31G**

A	B	C
0.96751	0.17567	0.16110

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.637	-0.350	-0.054
C2	0.497	0.642	0.092
S3	-1.164	-0.098	-0.079
H4	2.602	0.165	0.011
H5	1.608	-1.104	0.738
H6	1.585	-0.869	-1.015
H7	0.553	1.179	1.043
H8	0.535	1.396	-0.701
H9	-1.063	-0.948	0.960

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5181	2.8119	1.0956	1.0945	1.0930	2.1711	2.1631	2.9454
C2	1.5181		1.8263	2.1598	2.1686	2.1660	1.0936	1.0941	2.3910
S3	2.8119	1.8263		3.7757	3.0595	3.0042	2.4160	2.3462	1.3461
H4	1.0956	2.1598	3.7757		1.7687	1.7761	2.5077	2.5086	3.9458
H5	1.0945	2.1686	3.0595	1.7687		1.7684	2.5332	3.0777	2.6844
H6	1.0930	2.1660	3.0042	1.7761	1.7684		3.0806	2.5159	3.3042
H7	2.1711	1.0936	2.4160	2.5077	2.5332	3.0806		1.7575	2.6722
H8	2.1631	1.0941	2.3462	2.5086	3.0777	2.5159	1.7575		3.2872
H9	2.9454	2.3910	1.3461	3.9458	2.6844	3.3042	2.6722	3.2872

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.128	C1	C2	H7	111.423
C1	C2	H8	110.753	C2	C1	H4	110.400
C2	C1	H5	111.174	C2	C1	H6	111.051
C2	S3	H9	96.650	S3	C2	H7	109.079
S3	C2	H8	104.081	H4	C1	H5	107.717
H4	C1	H6	108.493	H5	C1	H6	107.886
H7	C2	H8	106.901

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.383
2	C	-0.405
3	S	-0.051
4	H	0.137
5	H	0.136
6	H	0.153
7	H	0.168
8	H	0.172
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
	1.660	0.052	0.814	1.850
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.959	1.366	-0.853
y	1.366	-26.710	-1.714
z	-0.853	-1.714	-26.801

Traceless
	x	y	z
x	-2.203	1.366	-0.853
y	1.366	1.170	-1.714
z	-0.853	-1.714	1.034

Polar
3z²-r²	2.067
x²-y²	-2.249
xy	1.366
xz	-0.853
yz	-1.714

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

	x	y	z
x	6.757	0.436	0.023
y	0.436	5.168	-0.325
z	0.023	-0.325	4.945

<r²> (average value of r²) Å²

<r²>	83.827
(<r²>)^1/2	9.156

All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)