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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-477.698928
Energy at 298.15K
HF Energy	-477.698928
Nuclear repulsion energy	106.504225

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3017	19.96
2	A'	3004	2954	24.74
3	A'	2992	2943	18.13
4	A'	2612	2569	25.38
5	A'	1487	1463	2.83
6	A'	1470	1446	3.19
7	A'	1391	1368	5.06
8	A'	1276	1255	44.51
9	A'	1096	1077	1.84
10	A'	985	969	4.54
11	A'	840	826	2.18
12	A'	658	647	1.43
13	A'	293	288	2.84
14	A"	3078	3027	27.73
15	A"	3050	2999	1.91
16	A"	1476	1452	8.79
17	A"	1245	1224	0.81
18	A"	1028	1011	0.36
19	A"	778	766	5.50
20	A"	257	253	1.11
21	A"	172	169	21.35

Unscaled Zero Point Vibrational Energy (zpe) 16127.5 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15861.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.94127	0.17906	0.15962

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.522	0.699	0.000
C2	0.000	0.838	0.000
S3	-0.759	-0.848	0.000
H4	1.992	1.697	0.000
H5	1.874	0.156	0.893
H6	1.874	0.156	-0.893
H7	-0.338	1.386	0.895
H8	-0.338	1.386	-0.895
H9	-2.056	-0.440	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5281	2.7555	1.1035	1.1030	1.1030	2.1756	2.1756	3.7550
C2	1.5281		1.8485	2.1694	2.1850	2.1850	1.1027	1.1027	2.4208
S3	2.7555	1.8485		3.7474	2.9557	2.9557	2.4432	2.4432	1.3605
H4	1.1035	2.1694	3.7474		1.7853	1.7853	2.5153	2.5153	4.5776
H5	1.1030	2.1850	2.9557	1.7853		1.7863	2.5315	3.0992	4.0744
H6	1.1030	2.1850	2.9557	1.7853	1.7863		3.0992	2.5315	4.0744
H7	2.1756	1.1027	2.4432	2.5153	2.5315	3.0992		1.7894	2.6620
H8	2.1756	1.1027	2.4432	2.5153	3.0992	2.5315	1.7894		2.6620
H9	3.7550	2.4208	1.3605	4.5776	4.0744	4.0744	2.6620	2.6620

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.018	C1	C2	H7	110.535
C1	C2	H8	110.535	C2	C1	H4	109.999
C2	C1	H5	111.266	C2	C1	H6	111.266
C2	S3	H9	96.765	S3	C2	H7	109.133
S3	C2	H8	109.133	H4	C1	H5	108.022
H4	C1	H6	108.022	H5	C1	H6	108.145
H7	C2	H8	108.458

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.492
2	C	-0.430
3	S	-0.095
4	H	0.171
5	H	0.181
6	H	0.181
7	H	0.191
8	H	0.191
9	H	0.103

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

	x	y	z	Total
	-0.046	1.814	0.000	1.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.359	-0.204	0.000
y	-0.204	-28.144	0.000
z	0.000	0.000	-28.821

Traceless
	x	y	z
x	4.123	-0.204	0.000
y	-0.204	-1.554	0.000
z	0.000	0.000	-2.570

Polar
3z²-r²	-5.139
x²-y²	3.785
xy	-0.204
xz	0.000
yz	0.000

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

	x	y	z
x	6.415	0.836	0.000
y	0.836	6.010	0.000
z	0.000	0.000	4.542

<r²> (average value of r²) Å²

<r²>	84.292
(<r²>)^1/2	9.181

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-477.700024
Energy at 298.15K	-477.706258
HF Energy	-477.700024
Nuclear repulsion energy	106.212845

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3082	3031	24.72
2	A	3058	3008	17.27
3	A	3048	2998	12.07
4	A	3008	2959	15.93
5	A	2983	2934	24.99
6	A	2604	2561	23.00
7	A	1481	1457	3.04
8	A	1472	1448	9.94
9	A	1458	1434	1.65
10	A	1388	1365	3.50
11	A	1282	1261	22.69
12	A	1255	1234	4.64
13	A	1103	1085	11.02
14	A	1051	1033	0.44
15	A	973	957	8.54
16	A	855	841	9.06
17	A	725	713	2.62
18	A	641	631	4.12
19	A	320	315	2.51
20	A	261	256	1.68
21	A	214	210	20.56

Unscaled Zero Point Vibrational Energy (zpe) 16130.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15864.3 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 PBEPBEultrafine/6-31G*

A	B	C
0.95297	0.17256	0.15830

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.650	-0.352	-0.056
C2	0.504	0.646	0.093
S3	-1.175	-0.098	-0.079
H4	2.623	0.168	0.008
H5	1.623	-1.113	0.744
H6	1.596	-0.876	-1.024
H7	0.561	1.186	1.053
H8	0.540	1.406	-0.706
H9	-1.063	-0.963	0.966

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5272	2.8365	1.1052	1.1037	1.1021	2.1866	2.1788	2.9629
C2	1.5272		1.8449	2.1737	2.1841	2.1813	1.1029	1.1033	2.4100
S3	2.8365	1.8449		3.8082	3.0882	3.0294	2.4387	2.3657	1.3613
H4	1.1052	2.1737	3.8082		1.7838	1.7914	2.5255	2.5260	3.9730
H5	1.1037	2.1841	3.0882	1.7838		1.7836	2.5510	3.1016	2.6998
H6	1.1021	2.1813	3.0294	1.7914	1.7836		3.1044	2.5346	3.3228
H7	2.1866	1.1029	2.4387	2.5255	2.5510	3.1044		1.7733	2.6952
H8	2.1788	1.1033	2.3657	2.5260	3.1016	2.5346	1.7733		3.3133
H9	2.9629	2.4100	1.3613	3.9730	2.6998	3.3228	2.6952	3.3133

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.198	C1	C2	H7	111.456
C1	C2	H8	110.810	C2	C1	H4	110.295
C2	C1	H5	111.209	C2	C1	H6	111.084
C2	S3	H9	96.301	S3	C2	H7	109.034
S3	C2	H8	103.867	H4	C1	H5	107.712
H4	C1	H6	108.498	H5	C1	H6	107.922
H7	C2	H8	106.987

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.471
2	C	-0.444
3	S	-0.091
4	H	0.165
5	H	0.164
6	H	0.182
7	H	0.193
8	H	0.197
9	H	0.105

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

	x	y	z	Total
	1.664	0.047	0.809	1.851
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.003	1.374	-0.825
y	1.374	-26.767	-1.730
z	-0.825	-1.730	-26.875

Traceless
	x	y	z
x	-2.182	1.374	-0.825
y	1.374	1.173	-1.730
z	-0.825	-1.730	1.010

Polar
3z²-r²	2.019
x²-y²	-2.237
xy	1.374
xz	-0.825
yz	-1.730

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

	x	y	z
x	6.949	0.433	0.036
y	0.433	5.202	-0.338
z	0.036	-0.338	4.974

<r²> (average value of r²) Å²

<r²>	85.021
(<r²>)^1/2	9.221

All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)