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**

	hartrees
Energy at 0K	-477.708351
Energy at 298.15K	-477.714463
HF Energy	-477.708351
Nuclear repulsion energy	106.521643

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3028	18.43
2	A'	3005	2963	23.52
3	A'	2991	2950	17.45
4	A'	2624	2589	16.73
5	A'	1471	1450	2.63
6	A'	1453	1433	2.61
7	A'	1377	1358	4.53
8	A'	1264	1247	42.77
9	A'	1089	1074	1.64
10	A'	980	966	4.67
11	A'	835	823	2.13
12	A'	657	648	1.44
13	A'	293	289	2.86
14	A"	3081	3038	26.24
15	A"	3054	3012	1.33
16	A"	1459	1439	8.11
17	A"	1235	1218	0.76
18	A"	1019	1005	0.25
19	A"	772	762	5.29
20	A"	255	252	0.61
21	A"	145	143	21.37

Unscaled Zero Point Vibrational Energy (zpe) 16063.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15843.9 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 PBEPBE/6-31G**

A	B	C
0.94344	0.17888	0.15952

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.702	0.000
C2	0.000	0.838	0.000
S3	-0.758	-0.849	0.000
H4	1.989	1.700	0.000
H5	1.875	0.160	0.892
H6	1.875	0.160	-0.892
H7	-0.340	1.384	0.894
H8	-0.340	1.384	-0.894
H9	-2.054	-0.442	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5276	2.7573	1.1021	1.1018	1.1018	2.1750	2.1750	3.7542
C2	1.5276		1.8491	2.1682	2.1841	2.1841	1.1016	1.1016	2.4200
S3	2.7573	1.8491		3.7477	2.9578	2.9578	2.4412	2.4412	1.3582
H4	1.1021	2.1682	3.7477		1.7829	1.7829	2.5152	2.5152	4.5757
H5	1.1018	2.1841	2.9578	1.7829		1.7841	2.5307	3.0975	4.0740
H6	1.1018	2.1841	2.9578	1.7829	1.7841		3.0975	2.5307	4.0740
H7	2.1750	1.1016	2.4412	2.5152	2.5307	3.0975		1.7882	2.6590
H8	2.1750	1.1016	2.4412	2.5152	3.0975	2.5307	1.7882		2.6590
H9	3.7542	2.4200	1.3582	4.5757	4.0740	4.0740	2.6590	2.6590

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.115	C1	C2	H7	110.588
C1	C2	H8	110.588	C2	C1	H4	110.023
C2	C1	H5	111.299	C2	C1	H6	111.299
C2	S3	H9	96.777	S3	C2	H7	109.004
S3	C2	H8	109.004	H4	C1	H5	107.987
H4	C1	H6	107.987	H5	C1	H6	108.121
H7	C2	H8	108.506

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.376
2	C	-0.365
3	S	-0.062
4	H	0.133
5	H	0.144
6	H	0.144
7	H	0.156
8	H	0.156
9	H	0.072

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

	x	y	z	Total
	-0.037	1.795	0.000	1.795
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.313	-0.201	0.000
y	-0.201	-28.123	0.000
z	0.000	0.000	-28.787

Traceless
	x	y	z
x	4.142	-0.201	0.000
y	-0.201	-1.573	0.000
z	0.000	0.000	-2.569

Polar
3z²-r²	-5.137
x²-y²	3.810
xy	-0.201
xz	0.000
yz	0.000

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

	x	y	z
x	6.499	0.848	0.000
y	0.848	6.078	0.000
z	0.000	0.000	4.605

<r²> (average value of r²) Å²

<r²>	84.292
(<r²>)^1/2	9.181

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-477.709512
Energy at 298.15K	-477.715779
HF Energy	-477.709512
Nuclear repulsion energy	106.246415

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3042	23.17
2	A	3062	3020	15.84
3	A	3052	3010	11.22
4	A	3009	2968	15.40
5	A	2982	2941	23.67
6	A	2625	2589	15.60
7	A	1465	1445	2.68
8	A	1456	1436	9.24
9	A	1441	1422	1.54
10	A	1373	1354	3.11
11	A	1269	1252	21.20
12	A	1244	1227	5.23
13	A	1095	1080	10.17
14	A	1043	1029	0.63
15	A	968	954	8.47
16	A	851	840	8.86
17	A	722	712	2.58
18	A	640	632	4.00
19	A	321	316	3.18
20	A	264	260	3.05
21	A	231	228	17.94

Unscaled Zero Point Vibrational Energy (zpe) 16097.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15877.4 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**

A	B	C
0.95501	0.17248	0.15829

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.651	-0.352	-0.055
C2	0.504	0.646	0.093
S3	-1.175	-0.099	-0.079
H4	2.622	0.168	0.009
H5	1.624	-1.111	0.744
H6	1.598	-0.876	-1.022
H7	0.559	1.185	1.052
H8	0.538	1.404	-0.706
H9	-1.067	-0.957	0.969

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5268	2.8373	1.1038	1.1024	1.1008	2.1862	2.1782	2.9665
C2	1.5268		1.8450	2.1726	2.1825	2.1804	1.1018	1.1022	2.4091
S3	2.8373	1.8450		3.8077	3.0881	3.0306	2.4367	2.3635	1.3589
H4	1.1038	2.1726	3.8077		1.7815	1.7891	2.5252	2.5261	3.9745
H5	1.1024	2.1825	3.0881	1.7815		1.7814	2.5499	3.0995	2.7046
H6	1.1008	2.1804	3.0306	1.7891	1.7814		3.1029	2.5338	3.3276
H7	2.1862	1.1018	2.4367	2.5252	2.5499	3.1029		1.7718	2.6911
H8	2.1782	1.1022	2.3635	2.5261	3.0995	2.5338	1.7718		3.3099
H9	2.9665	2.4091	1.3589	3.9745	2.7046	3.3276	2.6911	3.3099

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.258	C1	C2	H7	111.522
C1	C2	H8	110.860	C2	C1	H4	110.320
C2	C1	H5	111.188	C2	C1	H6	111.118
C2	S3	H9	96.334	S3	C2	H7	108.936
S3	C2	H8	103.756	H4	C1	H5	107.700
H4	C1	H6	108.486	H5	C1	H6	107.906
H7	C2	H8	107.006

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.356
2	C	-0.377
3	S	-0.061
4	H	0.127
5	H	0.127
6	H	0.145
7	H	0.158
8	H	0.162
9	H	0.074

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

	x	y	z	Total
	1.650	0.048	0.800	1.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.925	1.331	-0.825
y	1.331	-26.750	-1.706
z	-0.825	-1.706	-26.846

Traceless
	x	y	z
x	-2.127	1.331	-0.825
y	1.331	1.135	-1.706
z	-0.825	-1.706	0.992

Polar
3z²-r²	1.983
x²-y²	-2.175
xy	1.331
xz	-0.825
yz	-1.706

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

	x	y	z
x	7.030	0.430	0.030
y	0.430	5.266	-0.333
z	0.030	-0.333	5.035

<r²> (average value of r²) Å²

<r²>	84.991
(<r²>)^1/2	9.219

All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)