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/TZVP

	hartrees
Energy at 0K	-477.828496
Energy at 298.15K
HF Energy	-477.828496
Nuclear repulsion energy	107.425236

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3007	21.33
2	A'	3080	2957	21.76
3	A'	3056	2934	19.27
4	A'	2696	2589	6.81
5	A'	1502	1442	3.36
6	A'	1489	1430	2.51
7	A'	1417	1361	7.17
8	A'	1307	1255	37.63
9	A'	1121	1076	1.66
10	A'	1009	969	3.68
11	A'	862	828	1.59
12	A'	687	660	1.30
13	A'	303	291	2.77
14	A"	3146	3021	26.05
15	A"	3122	2997	0.18
16	A"	1491	1431	11.37
17	A"	1273	1222	1.12
18	A"	1049	1007	0.51
19	A"	794	763	3.91
20	A"	261	250	0.68
21	A"	159	153	21.77

Unscaled Zero Point Vibrational Energy (zpe) 16477.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15820.2 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/TZVP

A	B	C
0.95884	0.18200	0.16227

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.694	0.000
C2	0.000	0.832	0.000
S3	-0.752	-0.841	0.000
H4	1.977	1.681	0.000
H5	1.858	0.156	0.884
H6	1.858	0.156	-0.884
H7	-0.335	1.372	0.886
H8	-0.335	1.372	-0.886
H9	-2.041	-0.443	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5157	2.7331	1.0925	1.0921	1.0921	2.1559	2.1559	3.7285
C2	1.5157		1.8337	2.1521	2.1656	2.1656	1.0907	1.0907	2.4068
S3	2.7331	1.8337		3.7162	2.9304	2.9304	2.4197	2.4197	1.3490
H4	1.0925	2.1521	3.7162		1.7670	1.7670	2.4958	2.4958	4.5457
H5	1.0921	2.1656	2.9304	1.7670		1.7684	2.5077	3.0696	4.0428
H6	1.0921	2.1656	2.9304	1.7670	1.7684		3.0696	2.5077	4.0428
H7	2.1559	1.0907	2.4197	2.4958	2.5077	3.0696		1.7721	2.6442
H8	2.1559	1.0907	2.4197	2.4958	3.0696	2.5077	1.7721		2.6442
H9	3.7285	2.4068	1.3490	4.5457	4.0428	4.0428	2.6442	2.6442

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.006	C1	C2	H7	110.558
C1	C2	H8	110.558	C2	C1	H4	110.149
C2	C1	H5	111.251	C2	C1	H6	111.251
C2	S3	H9	97.091	S3	C2	H7	109.013
S3	C2	H8	109.013	H4	C1	H5	107.967
H4	C1	H6	107.967	H5	C1	H6	108.128
H7	C2	H8	108.662

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.378
2	C	-0.269
3	S	-0.141
4	H	0.132
5	H	0.134
6	H	0.134
7	H	0.148
8	H	0.148
9	H	0.091

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

	x	y	z	Total
	-0.069	1.755	0.000	1.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.720	-0.207	0.000
y	-0.207	-28.332	0.000
z	0.000	0.000	-28.990

Traceless
	x	y	z
x	3.941	-0.207	0.000
y	-0.207	-1.477	0.000
z	0.000	0.000	-2.464

Polar
3z²-r²	-4.928
x²-y²	3.612
xy	-0.207
xz	0.000
yz	0.000

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

	x	y	z
x	6.929	0.928	0.000
y	0.928	6.677	0.000
z	0.000	0.000	4.944

<r²> (average value of r²) Å²

<r²>	83.326
(<r²>)^1/2	9.128

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-477.829410
Energy at 298.15K	-477.835752
HF Energy	-477.829410
Nuclear repulsion energy	107.152873

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3022	24.67
2	A	3126	3001	7.45
3	A	3117	2992	21.76
4	A	3083	2960	13.47
5	A	3048	2926	24.69
6	A	2699	2591	6.33
7	A	1496	1436	4.29
8	A	1488	1428	11.46
9	A	1477	1418	2.09
10	A	1413	1357	5.71
11	A	1314	1262	19.38
12	A	1283	1232	3.73
13	A	1126	1081	7.69
14	A	1076	1033	0.44
15	A	998	958	8.27
16	A	875	840	7.94
17	A	743	713	2.26
18	A	672	645	3.73
19	A	330	317	2.33
20	A	268	257	2.72
21	A	219	211	18.01

Unscaled Zero Point Vibrational Energy (zpe) 16497.6 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15839.3 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/TZVP

A	B	C
0.96906	0.17556	0.16114

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.636	-0.350	-0.054
C2	0.501	0.642	0.092
S3	-1.164	-0.099	-0.080
H4	2.601	0.161	0.009
H5	1.606	-1.103	0.737
H6	1.582	-0.870	-1.012
H7	0.553	1.173	1.043
H8	0.538	1.394	-0.698
H9	-1.072	-0.931	0.978

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5144	2.8111	1.0942	1.0925	1.0913	2.1667	2.1596	2.9556
C2	1.5144		1.8299	2.1566	2.1637	2.1614	1.0909	1.0917	2.3943
S3	2.8111	1.8299		3.7752	3.0574	3.0005	2.4141	2.3466	1.3495
H4	1.0942	2.1566	3.7752		1.7660	1.7729	2.5076	2.5059	3.9529
H5	1.0925	2.1637	3.0574	1.7660		1.7649	2.5260	3.0720	2.6941
H6	1.0913	2.1614	3.0005	1.7729	1.7649		3.0747	2.5128	3.3179
H7	2.1667	1.0909	2.4141	2.5076	2.5260	3.0747		1.7554	2.6597
H8	2.1596	1.0917	2.3466	2.5059	3.0720	2.5128	1.7554		3.2877
H9	2.9556	2.3943	1.3495	3.9529	2.6941	3.3179	2.6597	3.2877

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.071	C1	C2	H7	111.506
C1	C2	H8	110.882	C2	C1	H4	110.493
C2	C1	H5	111.162	C2	C1	H6	111.055
C2	S3	H9	96.547	S3	C2	H7	108.841
S3	C2	H8	103.992	H4	C1	H5	107.728
H4	C1	H6	108.434	H5	C1	H6	107.844
H7	C2	H8	107.074

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.355
2	C	-0.278
3	S	-0.131
4	H	0.122
5	H	0.120
6	H	0.137
7	H	0.155
8	H	0.147
9	H	0.086

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

	x	y	z	Total
	1.575	0.083	0.775	1.758
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.231	1.415	-0.793
y	1.415	-27.132	-1.745
z	-0.793	-1.745	-26.948

Traceless
	x	y	z
x	-2.191	1.415	-0.793
y	1.415	0.957	-1.745
z	-0.793	-1.745	1.234

Polar
3z²-r²	2.468
x²-y²	-2.099
xy	1.415
xz	-0.793
yz	-1.745

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

	x	y	z
x	7.587	0.472	0.088
y	0.472	5.725	-0.347
z	0.088	-0.347	5.438

<r²> (average value of r²) Å²

<r²>	83.990
(<r²>)^1/2	9.165

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: HSEh1PBE/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)