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/6-311G**

	hartrees
Energy at 0K	-477.825323
Energy at 298.15K
HF Energy	-477.825323
Nuclear repulsion energy	107.464247

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3006	22.59
2	A'	3077	2955	22.97
3	A'	3053	2933	19.02
4	A'	2703	2596	5.55
5	A'	1501	1441	3.25
6	A'	1486	1427	2.51
7	A'	1413	1357	6.22
8	A'	1311	1259	43.89
9	A'	1122	1078	2.22
10	A'	1010	970	4.01
11	A'	865	831	2.01
12	A'	687	660	1.45
13	A'	303	291	2.52
14	A"	3144	3019	28.30
15	A"	3120	2996	0.20
16	A"	1489	1430	10.82
17	A"	1274	1223	1.63
18	A"	1054	1013	1.56
19	A"	795	764	6.80
20	A"	258	248	0.84
21	A"	150	144	22.61

Unscaled Zero Point Vibrational Energy (zpe) 16472.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 15820.3 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 HSEh1PBE/6-311G**

A	B	C
0.95929	0.18214	0.16242

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.691	0.000
C2	0.000	0.830	0.000
S3	-0.754	-0.838	0.000
H4	1.980	1.678	0.000
H5	1.860	0.152	0.885
H6	1.860	0.152	-0.885
H7	-0.334	1.371	0.887
H8	-0.334	1.371	-0.887
H9	-2.040	-0.439	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5179	2.7328	1.0933	1.0930	1.0930	2.1577	2.1577	3.7272
C2	1.5179		1.8299	2.1545	2.1681	2.1681	1.0917	1.0917	2.4026
S3	2.7328	1.8299		3.7157	2.9314	2.9314	2.4169	2.4169	1.3468
H4	1.0933	2.1545	3.7157		1.7686	1.7686	2.4975	2.4975	4.5441
H5	1.0930	2.1681	2.9314	1.7686		1.7701	2.5096	3.0723	4.0426
H6	1.0930	2.1681	2.9314	1.7686	1.7701		3.0723	2.5096	4.0426
H7	2.1577	1.0917	2.4169	2.4975	2.5096	3.0723		1.7745	2.6410
H8	2.1577	1.0917	2.4169	2.4975	3.0723	2.5096	1.7745		2.6410
H9	3.7272	2.4026	1.3468	4.5441	4.0426	4.0426	2.6410	2.6410

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.079	C1	C2	H7	110.491
C1	C2	H8	110.491	C2	C1	H4	110.136
C2	C1	H5	111.239	C2	C1	H6	111.239
C2	S3	H9	97.114	S3	C2	H7	109.010
S3	C2	H8	109.010	H4	C1	H5	107.983
H4	C1	H6	107.983	H5	C1	H6	108.135
H7	C2	H8	108.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.366
2	C	-0.420
3	S	-0.059
4	H	0.135
5	H	0.145
6	H	0.145
7	H	0.169
8	H	0.169
9	H	0.083

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

	x	y	z	Total
	-0.042	1.811	0.000	1.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.782	-0.194	0.000
y	-0.194	-28.576	0.000
z	0.000	0.000	-29.352

Traceless
	x	y	z
x	4.182	-0.194	0.000
y	-0.194	-1.508	0.000
z	0.000	0.000	-2.673

Polar
3z²-r²	-5.347
x²-y²	3.793
xy	-0.194
xz	0.000
yz	0.000

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

	x	y	z
x	6.824	0.882	0.000
y	0.882	6.501	0.000
z	0.000	0.000	4.665

<r²> (average value of r²) Å²

<r²>	83.422
(<r²>)^1/2	9.134

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-477.826317
Energy at 298.15K	-477.832672
HF Energy	-477.826317
Nuclear repulsion energy	107.207064

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3021	26.59
2	A	3124	3000	10.88
3	A	3115	2991	19.76
4	A	3080	2958	14.18
5	A	3046	2925	24.81
6	A	2706	2598	5.47
7	A	1494	1435	3.92
8	A	1487	1428	11.39
9	A	1476	1417	1.87
10	A	1410	1354	5.15
11	A	1315	1263	21.22
12	A	1284	1233	4.92
13	A	1129	1084	10.74
14	A	1078	1035	0.61
15	A	999	959	8.45
16	A	877	842	8.66
17	A	743	714	3.13
18	A	671	645	4.06
19	A	331	318	2.08
20	A	270	259	1.88
21	A	226	217	18.64

Unscaled Zero Point Vibrational Energy (zpe) 16502.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 15849.1 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 HSEh1PBE/6-311G**

A	B	C
0.96863	0.17586	0.16137

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.349	-0.054
C2	0.497	0.642	0.092
S3	-1.163	-0.099	-0.080
H4	2.601	0.164	0.009
H5	1.607	-1.103	0.738
H6	1.582	-0.869	-1.013
H7	0.549	1.176	1.043
H8	0.533	1.394	-0.701
H9	-1.070	-0.932	0.975

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5165	2.8096	1.0949	1.0935	1.0922	2.1699	2.1615	2.9524
C2	1.5165		1.8258	2.1588	2.1667	2.1635	1.0919	1.0927	2.3903
S3	2.8096	1.8258		3.7736	3.0574	2.9996	2.4119	2.3431	1.3475
H4	1.0949	2.1588	3.7736		1.7676	1.7745	2.5101	2.5080	3.9505
H5	1.0935	2.1667	3.0574	1.7676		1.7665	2.5308	3.0751	2.6926
H6	1.0922	2.1635	2.9996	1.7745	1.7665		3.0780	2.5137	3.3149
H7	2.1699	1.0919	2.4119	2.5101	2.5308	3.0780		1.7569	2.6588
H8	2.1615	1.0927	2.3431	2.5080	3.0751	2.5137	1.7569		3.2844
H9	2.9524	2.3903	1.3475	3.9505	2.6926	3.3149	2.6588	3.2844

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.084	C1	C2	H7	111.547
C1	C2	H8	110.817	C2	C1	H4	110.470
C2	C1	H5	111.189	C2	C1	H6	111.014
C2	S3	H9	96.580	S3	C2	H7	108.891
S3	C2	H8	103.955	H4	C1	H5	107.740
H4	C1	H6	108.459	H5	C1	H6	107.847
H7	C2	H8	107.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.328
2	C	-0.441
3	S	-0.053
4	H	0.126
5	H	0.128
6	H	0.148
7	H	0.171
8	H	0.169
9	H	0.080

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

	x	y	z	Total
	1.654	0.072	0.810	1.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.459	1.448	-0.832
y	1.448	-27.330	-1.806
z	-0.832	-1.806	-27.209

Traceless
	x	y	z
x	-2.190	1.448	-0.832
y	1.448	1.005	-1.806
z	-0.832	-1.806	1.185

Polar
3z²-r²	2.371
x²-y²	-2.130
xy	1.448
xz	-0.832
yz	-1.806

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

	x	y	z
x	7.498	0.422	0.075
y	0.422	5.516	-0.368
z	0.075	-0.368	5.259

<r²> (average value of r²) Å²

<r²>	84.055
(<r²>)^1/2	9.168

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HSEh1PBE/6-311G**

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/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)