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(2df,p)

	hartrees
Energy at 0K	-477.790823
Energy at 298.15K
HF Energy	-477.790823
Nuclear repulsion energy	107.640631

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3013	17.30
2	A'	3083	2952	19.22
3	A'	3061	2931	16.64
4	A'	2715	2600	4.40
5	A'	1499	1436	2.12
6	A'	1483	1420	2.79
7	A'	1407	1348	3.28
8	A'	1295	1240	35.49
9	A'	1120	1073	1.69
10	A'	1007	965	3.46
11	A'	861	825	1.37
12	A'	696	666	1.13
13	A'	301	288	2.25
14	A"	3156	3023	21.39
15	A"	3131	2999	0.01
16	A"	1489	1426	7.75
17	A"	1267	1213	0.59
18	A"	1042	998	0.20
19	A"	788	755	3.79
20	A"	255	244	0.64
21	A"	151	145	18.37

Unscaled Zero Point Vibrational Energy (zpe) 16475.5 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15778.6 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(2df,p)

A	B	C
0.95684	0.18327	0.16325

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.680	0.000
C2	0.000	0.828	0.000
S3	-0.754	-0.831	0.000
H4	1.987	1.666	0.000
H5	1.855	0.137	0.886
H6	1.855	0.137	-0.886
H7	-0.333	1.372	0.888
H8	-0.333	1.372	-0.888
H9	-2.038	-0.434	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5198	2.7248	1.0940	1.0939	1.0939	2.1617	2.1617	3.7216
C2	1.5198		1.8231	2.1567	2.1688	2.1688	1.0927	1.0927	2.3975
S3	2.7248	1.8231		3.7086	2.9211	2.9211	2.4122	2.4122	1.3438
H4	1.0940	2.1567	3.7086		1.7716	1.7716	2.5019	2.5019	4.5404
H5	1.0939	2.1688	2.9211	1.7716		1.7712	2.5126	3.0753	4.0335
H6	1.0939	2.1688	2.9211	1.7716	1.7712		3.0753	2.5126	4.0335
H7	2.1617	1.0927	2.4122	2.5019	2.5126	3.0753		1.7751	2.6374
H8	2.1617	1.0927	2.4122	2.5019	3.0753	2.5126	1.7751		2.6374
H9	3.7216	2.3975	1.3438	4.5404	4.0335	4.0335	2.6374	2.6374

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.855	C1	C2	H7	110.606
C1	C2	H8	110.606	C2	C1	H4	110.134
C2	C1	H5	111.106	C2	C1	H6	111.106
C2	S3	H9	97.252	S3	C2	H7	109.057
S3	C2	H8	109.057	H4	C1	H5	108.140
H4	C1	H6	108.140	H5	C1	H6	108.106
H7	C2	H8	108.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.443
2	C	-0.244
3	S	-0.268
4	H	0.149
5	H	0.161
6	H	0.161
7	H	0.157
8	H	0.157
9	H	0.171

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

	x	y	z	Total
	0.048	1.750	0.000	1.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.392	-0.289	0.000
y	-0.289	-27.856	0.000
z	0.000	0.000	-28.578

Traceless
	x	y	z
x	3.825	-0.289	0.000
y	-0.289	-1.371	0.000
z	0.000	0.000	-2.454

Polar
3z²-r²	-4.908
x²-y²	3.464
xy	-0.289
xz	0.000
yz	0.000

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

	x	y	z
x	6.593	0.827	0.000
y	0.827	6.219	0.000
z	0.000	0.000	5.016

<r²> (average value of r²) Å²

<r²>	82.733
(<r²>)^1/2	9.096

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G(2df,p)

	hartrees
Energy at 0K	-477.791727
Energy at 298.15K	-477.798074
HF Energy	-477.791727
Nuclear repulsion energy	107.344775

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3025	19.96
2	A	3136	3003	14.68
3	A	3127	2995	9.14
4	A	3083	2953	12.24
5	A	3054	2925	22.16
6	A	2719	2604	3.93
7	A	1494	1431	2.24
8	A	1486	1423	8.81
9	A	1471	1409	1.29
10	A	1405	1346	3.05
11	A	1303	1248	20.78
12	A	1278	1224	4.06
13	A	1125	1077	7.54
14	A	1073	1028	0.70
15	A	997	955	6.39
16	A	874	837	7.17
17	A	737	706	1.88
18	A	677	648	3.28
19	A	330	316	2.35
20	A	266	254	4.28
21	A	234	224	13.17

Unscaled Zero Point Vibrational Energy (zpe) 16512.4 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15814.0 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 HSEh1PBE/6-31G(2df,p)

A	B	C
0.96903	0.17655	0.16188

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

Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.348	-0.054
C2	0.493	0.642	0.092
S3	-1.160	-0.099	-0.079
H4	2.599	0.167	0.013
H5	1.603	-1.103	0.738
H6	1.583	-0.867	-1.014
H7	0.546	1.178	1.043
H8	0.527	1.395	-0.702
H9	-1.063	-0.946	0.961

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5178	2.8054	1.0957	1.0943	1.0930	2.1720	2.1642	2.9428
C2	1.5178		1.8195	2.1602	2.1668	2.1649	1.0931	1.0942	2.3866
S3	2.8054	1.8195		3.7694	3.0512	2.9975	2.4081	2.3377	1.3445
H4	1.0957	2.1602	3.7694		1.7696	1.7769	2.5100	2.5120	3.9428
H5	1.0943	2.1668	3.0512	1.7696		1.7680	2.5333	3.0773	2.6797
H6	1.0930	2.1649	2.9975	1.7769	1.7680		3.0806	2.5155	3.3022
H7	2.1720	1.0931	2.4081	2.5100	2.5333	3.0806		1.7577	2.6654
H8	2.1642	1.0942	2.3377	2.5120	3.0773	2.5155	1.7577		3.2815
H9	2.9428	2.3866	1.3445	3.9428	2.6797	3.3022	2.6654	3.2815

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.110	C1	C2	H7	111.552
C1	C2	H8	110.856	C2	C1	H4	110.453
C2	C1	H5	111.061	C2	C1	H6	110.991
C2	S3	H9	96.783	S3	C2	H7	108.976
S3	C2	H8	103.908	H4	C1	H5	107.808
H4	C1	H6	108.558	H5	C1	H6	107.855
H7	C2	H8	106.947

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.431
2	C	-0.247
3	S	-0.267
4	H	0.144
5	H	0.145
6	H	0.160
7	H	0.160
8	H	0.164
9	H	0.172

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

	x	y	z	Total
	1.626	0.106	0.729	1.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.811	1.305	-0.693
y	1.305	-26.625	-1.710
z	-0.693	-1.710	-26.608

Traceless
	x	y	z
x	-2.195	1.305	-0.693
y	1.305	1.085	-1.710
z	-0.693	-1.710	1.110

Polar
3z²-r²	2.220
x²-y²	-2.186
xy	1.305
xz	-0.693
yz	-1.710

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

	x	y	z
x	7.133	0.349	-0.007
y	0.349	5.519	-0.185
z	-0.007	-0.185	5.257

<r²> (average value of r²) Å²

<r²>	83.451
(<r²>)^1/2	9.135

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)