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 PBE1PBE/6-311G**

	hartrees
Energy at 0K	-477.802254
Energy at 298.15K
HF Energy	-477.802254
Nuclear repulsion energy	107.486871

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3005	21.66
2	A'	3079	2954	22.42
3	A'	3055	2931	18.52
4	A'	2708	2598	5.14
5	A'	1500	1439	3.28
6	A'	1486	1425	2.51
7	A'	1412	1355	6.32
8	A'	1311	1257	43.31
9	A'	1123	1077	2.21
10	A'	1011	970	3.97
11	A'	867	832	2.03
12	A'	689	661	1.36
13	A'	303	291	2.52
14	A"	3146	3018	27.07
15	A"	3122	2995	0.17
16	A"	1489	1428	10.84
17	A"	1273	1222	1.65
18	A"	1054	1011	1.50
19	A"	794	762	6.80
20	A"	257	247	1.05
21	A"	164	157	22.68

Unscaled Zero Point Vibrational Energy (zpe) 16487.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15818.0 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 PBE1PBE/6-311G**

A	B	C
0.95966	0.18224	0.16251

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.690	0.000
C2	0.000	0.829	0.000
S3	-0.754	-0.837	0.000
H4	1.980	1.678	0.000
H5	1.860	0.151	0.885
H6	1.860	0.151	-0.885
H7	-0.334	1.370	0.887
H8	-0.334	1.370	-0.887
H9	-2.040	-0.438	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5179	2.7322	1.0935	1.0932	1.0932	2.1577	2.1577	3.7265
C2	1.5179		1.8288	2.1545	2.1682	2.1682	1.0919	1.0919	2.4016
S3	2.7322	1.8288		3.7150	2.9311	2.9311	2.4162	2.4162	1.3467
H4	1.0935	2.1545	3.7150		1.7689	1.7689	2.4972	2.4972	4.5432
H5	1.0932	2.1682	2.9311	1.7689		1.7704	2.5095	3.0724	4.0422
H6	1.0932	2.1682	2.9311	1.7689	1.7704		3.0724	2.5095	4.0422
H7	2.1577	1.0919	2.4162	2.4972	2.5095	3.0724		1.7748	2.6402
H8	2.1577	1.0919	2.4162	2.4972	3.0724	2.5095	1.7748		2.6402
H9	3.7265	2.4016	1.3467	4.5432	4.0422	4.0422	2.6402	2.6402

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.097	C1	C2	H7	110.473
C1	C2	H8	110.473	C2	C1	H4	110.127
C2	C1	H5	111.237	C2	C1	H6	111.237
C2	S3	H9	97.109	S3	C2	H7	109.019
S3	C2	H8	109.019	H4	C1	H5	107.989
H4	C1	H6	107.989	H5	C1	H6	108.138
H7	C2	H8	108.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.367
2	C	-0.423
3	S	-0.059
4	H	0.136
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
	-0.047	1.813	0.000	1.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.754	-0.197	0.000
y	-0.197	-28.566	0.000
z	0.000	0.000	-29.330

Traceless
	x	y	z
x	4.194	-0.197	0.000
y	-0.197	-1.524	0.000
z	0.000	0.000	-2.670

Polar
3z²-r²	-5.341
x²-y²	3.812
xy	-0.197
xz	0.000
yz	0.000

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

	x	y	z
x	6.808	0.876	0.000
y	0.876	6.486	0.000
z	0.000	0.000	4.660

<r²> (average value of r²) Å²

<r²>	83.379
(<r²>)^1/2	9.131

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-477.803245
Energy at 298.15K	-477.809591
HF Energy	-477.803245
Nuclear repulsion energy	107.229625

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3019	25.40
2	A	3126	2999	11.51
3	A	3117	2990	17.79
4	A	3081	2956	14.02
5	A	3048	2924	23.89
6	A	2707	2597	5.09
7	A	1494	1433	3.95
8	A	1487	1426	11.40
9	A	1475	1415	1.94
10	A	1410	1352	5.26
11	A	1315	1262	20.92
12	A	1284	1232	4.89
13	A	1129	1083	10.70
14	A	1079	1035	0.62
15	A	1000	959	8.42
16	A	878	842	8.66
17	A	743	713	3.18
18	A	674	647	3.94
19	A	330	317	2.00
20	A	269	258	1.50
21	A	219	210	19.39

Unscaled Zero Point Vibrational Energy (zpe) 16505.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15835.0 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 PBE1PBE/6-311G**

A	B	C
0.96928	0.17592	0.16146

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.349	-0.053
C2	0.496	0.641	0.092
S3	-1.162	-0.099	-0.080
H4	2.600	0.166	0.009
H5	1.608	-1.102	0.739
H6	1.583	-0.869	-1.012
H7	0.549	1.176	1.042
H8	0.533	1.393	-0.701
H9	-1.071	-0.929	0.978

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5166	2.8091	1.0951	1.0937	1.0924	2.1699	2.1614	2.9544
C2	1.5166		1.8245	2.1587	2.1670	2.1637	1.0922	1.0930	2.3895
S3	2.8091	1.8245		3.7728	3.0579	2.9993	2.4112	2.3422	1.3474
H4	1.0951	2.1587	3.7728		1.7679	1.7748	2.5098	2.5072	3.9521
H5	1.0937	2.1670	3.0579	1.7679		1.7668	2.5311	3.0754	2.6958
H6	1.0924	2.1637	2.9993	1.7748	1.7668		3.0783	2.5139	3.3178
H7	2.1699	1.0922	2.4112	2.5098	2.5311	3.0783		1.7569	2.6572
H8	2.1614	1.0930	2.3422	2.5072	3.0754	2.5139	1.7569		3.2839
H9	2.9544	2.3895	1.3474	3.9521	2.6958	3.3178	2.6572	3.2839

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.126	C1	C2	H7	111.529
C1	C2	H8	110.790	C2	C1	H4	110.454
C2	C1	H5	111.199	C2	C1	H6	111.013
C2	S3	H9	96.604	S3	C2	H7	108.919
S3	C2	H8	103.962	H4	C1	H5	107.746
H4	C1	H6	108.462	H5	C1	H6	107.845
H7	C2	H8	107.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.329
2	C	-0.444
3	S	-0.053
4	H	0.127
5	H	0.129
6	H	0.148
7	H	0.172
8	H	0.170
9	H	0.081

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

	x	y	z	Total
	1.654	0.071	0.817	1.846
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.445	1.452	-0.846
y	1.452	-27.316	-1.805
z	-0.846	-1.805	-27.179

Traceless
	x	y	z
x	-2.198	1.452	-0.846
y	1.452	0.995	-1.805
z	-0.846	-1.805	1.202

Polar
3z²-r²	2.404
x²-y²	-2.129
xy	1.452
xz	-0.846
yz	-1.805

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

	x	y	z
x	7.474	0.420	0.074
y	0.420	5.505	-0.366
z	0.074	-0.366	5.254

<r²> (average value of r²) Å²

<r²>	84.020
(<r²>)^1/2	9.166

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)