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/Def2TZVPP

	hartrees
Energy at 0K	-477.840250
Energy at 298.15K
HF Energy	-477.840250
Nuclear repulsion energy	107.900074

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3129	19.71
2	A'	3074	3074	20.54
3	A'	3053	3053	18.53
4	A'	2707	2707	3.23
5	A'	1497	1497	3.00
6	A'	1484	1484	2.98
7	A'	1409	1409	5.05
8	A'	1296	1296	27.73
9	A'	1119	1119	1.44
10	A'	1007	1007	3.46
11	A'	863	863	0.84
12	A'	694	694	0.86
13	A'	302	302	2.08
14	A"	3140	3140	23.67
15	A"	3115	3115	0.06
16	A"	1487	1487	10.26
17	A"	1267	1267	0.61
18	A"	1044	1044	0.49
19	A"	790	790	3.84
20	A"	252	252	0.74
21	A"	160	160	15.99

Unscaled Zero Point Vibrational Energy (zpe) 16443.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16443.4 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 HSEh1PBE/Def2TZVPP

A	B	C
0.96138	0.18420	0.16406

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

Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.678	0.000
C2	0.000	0.827	0.000
S3	-0.752	-0.829	0.000
H4	1.984	1.661	0.000
H5	1.851	0.137	0.883
H6	1.851	0.137	-0.883
H7	-0.332	1.369	0.885
H8	-0.332	1.369	-0.885
H9	-2.035	-0.435	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5159	2.7177	1.0913	1.0912	1.0912	2.1560	2.1560	3.7141
C2	1.5159		1.8187	2.1524	2.1636	2.1636	1.0900	1.0900	2.3938
S3	2.7177	1.8187		3.6999	2.9137	2.9137	2.4070	2.4070	1.3416
H4	1.0913	2.1524	3.6999		1.7667	1.7667	2.4964	2.4964	4.5323
H5	1.0912	2.1636	2.9137	1.7667		1.7665	2.5067	3.0676	4.0253
H6	1.0912	2.1636	2.9137	1.7667	1.7665		3.0676	2.5067	4.0253
H7	2.1560	1.0900	2.4070	2.4964	2.5067	3.0676		1.7701	2.6337
H8	2.1560	1.0900	2.4070	2.4964	3.0676	2.5067	1.7701		2.6337
H9	3.7141	2.3938	1.3416	4.5323	4.0253	4.0253	2.6337	2.6337

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.835	C1	C2	H7	110.589
C1	C2	H8	110.589	C2	C1	H4	110.222
C2	C1	H5	111.128	C2	C1	H6	111.128
C2	S3	H9	97.331	S3	C2	H7	109.108
S3	C2	H8	109.108	H4	C1	H5	108.086
H4	C1	H6	108.086	H5	C1	H6	108.075
H7	C2	H8	108.582

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	C	-0.119
3	S	-0.191
4	H	0.078
5	H	0.091
6	H	0.091
7	H	0.095
8	H	0.095
9	H	0.095

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

	x	y	z	Total
	0.052	1.646	0.000	1.647
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.930	-0.243	0.000
y	-0.243	-28.118	0.000
z	0.000	0.000	-28.813

Traceless
	x	y	z
x	3.536	-0.243	0.000
y	-0.243	-1.247	0.000
z	0.000	0.000	-2.289

Polar
3z²-r²	-4.577
x²-y²	3.188
xy	-0.243
xz	0.000
yz	0.000

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

	x	y	z
x	7.358	0.915	0.000
y	0.915	6.963	0.000
z	0.000	0.000	5.394

<r²> (average value of r²) Å²

<r²>	82.630
(<r²>)^1/2	9.090

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/Def2TZVPP

	hartrees
Energy at 0K	-477.841122
Energy at 298.15K
HF Energy	-477.841122
Nuclear repulsion energy	107.594558

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3142	3142	22.65	12.04	0.75	0.86
2	A	3119	3119	15.51	74.92	0.72	0.83
3	A	3111	3111	11.65	110.62	0.70	0.82
4	A	3073	3073	12.64	127.66	0.09	0.17
5	A	3045	3045	24.65	179.06	0.03	0.07
6	A	2708	2708	3.07	112.54	0.25	0.40
7	A	1492	1492	3.35	4.56	0.75	0.85
8	A	1484	1484	10.93	7.52	0.74	0.85
9	A	1471	1471	2.03	10.97	0.75	0.86
10	A	1407	1407	4.78	0.96	0.75	0.86
11	A	1305	1305	16.24	1.39	0.64	0.78
12	A	1280	1280	3.31	3.47	0.73	0.84
13	A	1124	1124	6.03	3.20	0.62	0.77
14	A	1073	1073	0.48	4.20	0.23	0.37
15	A	996	996	6.57	4.22	0.75	0.86
16	A	875	875	6.00	1.52	0.45	0.62
17	A	737	737	2.07	3.40	0.23	0.37
18	A	675	675	2.60	9.78	0.25	0.40
19	A	330	330	1.64	1.12	0.45	0.62
20	A	260	260	2.47	0.54	0.58	0.73
21	A	219	219	13.12	3.09	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16462.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16462.3 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/Def2TZVPP

A	B	C
0.97458	0.17725	0.16266

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

Geometric Data calculated at HSEh1PBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.631	-0.347	-0.053
C2	0.492	0.639	0.091
S3	-1.157	-0.100	-0.080
H4	2.594	0.165	0.017
H5	1.597	-1.102	0.735
H6	1.583	-0.863	-1.012
H7	0.544	1.174	1.040
H8	0.527	1.391	-0.699
H9	-1.072	-0.926	0.974

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5142	2.7991	1.0932	1.0915	1.0903	2.1659	2.1585	2.9493
C2	1.5142		1.8146	2.1567	2.1609	2.1599	1.0904	1.0916	2.3823
S3	2.7991	1.8146		3.7617	3.0419	2.9928	2.4020	2.3329	1.3423
H4	1.0932	2.1567	3.7617		1.7653	1.7719	2.5038	2.5077	3.9434
H5	1.0915	2.1609	3.0419	1.7653		1.7632	2.5268	3.0690	2.6858
H6	1.0903	2.1599	2.9928	1.7719	1.7632		3.0726	2.5089	3.3164
H7	2.1659	1.0904	2.4020	2.5038	2.5268	3.0726		1.7528	2.6508
H8	2.1585	1.0916	2.3329	2.5077	3.0690	2.5089	1.7528		3.2754
H9	2.9493	2.3823	1.3423	3.9434	2.6858	3.3164	2.6508	3.2754

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.166	C1	C2	H7	111.487
C1	C2	H8	110.818	C2	C1	H4	110.581
C2	C1	H5	111.009	C2	C1	H6	111.008
C2	S3	H9	96.848	S3	C2	H7	108.997
S3	C2	H8	103.993	H4	C1	H5	107.809
H4	C1	H6	108.487	H5	C1	H6	107.827
H7	C2	H8	106.890

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.223
2	C	-0.105
3	S	-0.189
4	H	0.077
5	H	0.072
6	H	0.087
7	H	0.096
8	H	0.095
9	H	0.090

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

	x	y	z	Total
	1.510	0.136	0.674	1.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.056	1.289	-0.663
y	1.289	-27.083	-1.651
z	-0.663	-1.651	-26.869

Traceless
	x	y	z
x	-2.080	1.289	-0.663
y	1.289	0.880	-1.651
z	-0.663	-1.651	1.201

Polar
3z²-r²	2.401
x²-y²	-1.973
xy	1.289
xz	-0.663
yz	-1.651

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

	x	y	z
x	7.974	0.376	0.038
y	0.376	6.110	-0.233
z	0.038	-0.233	5.771

<r²> (average value of r²) Å²

<r²>	83.366
(<r²>)^1/2	9.130

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HSEh1PBE/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)