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/6-31+G**

	hartrees
Energy at 0K	-477.712731
Energy at 298.15K
HF Energy	-477.712731
Nuclear repulsion energy	106.465671

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3027	19.66
2	A'	3000	2966	23.97
3	A'	2983	2949	21.91
4	A'	2622	2592	13.87
5	A'	1460	1444	4.44
6	A'	1444	1428	2.76
7	A'	1369	1354	7.35
8	A'	1261	1247	44.34
9	A'	1084	1072	1.80
10	A'	976	965	5.20
11	A'	835	825	1.87
12	A'	653	645	1.29
13	A'	293	289	2.93
14	A"	3072	3037	24.28
15	A"	3047	3012	0.24
16	A"	1450	1433	11.96
17	A"	1228	1214	0.95
18	A"	1016	1004	0.46
19	A"	771	762	4.60
20	A"	254	251	0.73
21	A"	158	156	20.54

Unscaled Zero Point Vibrational Energy (zpe) 16018.1 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15835.5 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/6-31+G**

A	B	C
0.94309	0.17862	0.15932

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

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	-0.759	-0.849	0.000
H4	1.990	1.701	0.000
H5	1.877	0.161	0.893
H6	1.877	0.161	-0.893
H7	-0.339	1.384	0.895
H8	-0.339	1.384	-0.895
H9	-2.055	-0.443	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5285	2.7592	1.1028	1.1024	1.1024	2.1750	2.1750	3.7562
C2	1.5285		1.8500	2.1692	2.1858	2.1858	1.1019	1.1019	2.4214
S3	2.7592	1.8500		3.7499	2.9610	2.9610	2.4425	2.4425	1.3579
H4	1.1028	2.1692	3.7499		1.7835	1.7835	2.5149	2.5149	4.5780
H5	1.1024	2.1858	2.9610	1.7835		1.7854	2.5310	3.0986	4.0770
H6	1.1024	2.1858	2.9610	1.7835	1.7854		3.0986	2.5310	4.0770
H7	2.1750	1.1019	2.4425	2.5149	2.5310	3.0986		1.7897	2.6616
H8	2.1750	1.1019	2.4425	2.5149	3.0986	2.5310	1.7897		2.6616
H9	3.7562	2.4214	1.3579	4.5780	4.0770	4.0770	2.6616	2.6616

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.141	C1	C2	H7	110.504
C1	C2	H8	110.504	C2	C1	H4	109.992
C2	C1	H5	111.337	C2	C1	H6	111.337
C2	S3	H9	96.819	S3	C2	H7	109.029
S3	C2	H8	109.029	H4	C1	H5	107.951
H4	C1	H6	107.951	H5	C1	H6	108.145
H7	C2	H8	108.602

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.528
2	C	-0.453
3	S	-0.058
4	H	0.180
5	H	0.187
6	H	0.187
7	H	0.203
8	H	0.203
9	H	0.078

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

	x	y	z	Total
	-0.053	1.829	0.000	1.830
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.030	-0.249	0.000
y	-0.249	-28.788	0.000
z	0.000	0.000	-29.527

Traceless
	x	y	z
x	4.127	-0.249	0.000
y	-0.249	-1.510	0.000
z	0.000	0.000	-2.617

Polar
3z²-r²	-5.235
x²-y²	3.758
xy	-0.249
xz	0.000
yz	0.000

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

	x	y	z
x	7.118	0.911	0.000
y	0.911	6.918	0.000
z	0.000	0.000	5.956

<r²> (average value of r²) Å²

<r²>	84.820
(<r²>)^1/2	9.210

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31+G**

	hartrees
Energy at 0K	-477.713936
Energy at 298.15K	-477.720168
HF Energy	-477.713936
Nuclear repulsion energy	106.204199

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3040	22.96
2	A	3053	3018	12.46
3	A	3044	3009	15.62
4	A	3003	2969	16.02
5	A	2974	2940	28.52
6	A	2614	2584	11.87
7	A	1454	1437	4.14
8	A	1446	1430	12.75
9	A	1433	1416	2.08
10	A	1366	1350	6.28
11	A	1267	1252	22.06
12	A	1239	1225	4.58
13	A	1091	1078	9.64
14	A	1040	1028	0.88
15	A	964	953	9.36
16	A	847	838	8.85
17	A	721	713	2.58
18	A	639	631	4.06
19	A	320	316	2.21
20	A	259	256	1.32
21	A	213	210	20.95

Unscaled Zero Point Vibrational Energy (zpe) 16029.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 15846.8 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/6-31+G**

A	B	C
0.95469	0.17229	0.15816

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

Geometric Data calculated at PBEPBEultrafine/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.652	-0.352	-0.055
C2	0.504	0.646	0.093
S3	-1.176	-0.099	-0.080
H4	2.623	0.171	0.005
H5	1.629	-1.110	0.746
H6	1.598	-0.879	-1.021
H7	0.560	1.185	1.052
H8	0.539	1.405	-0.706
H9	-1.072	-0.950	0.974

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5279	2.8386	1.1047	1.1030	1.1016	2.1862	2.1791	2.9721
C2	1.5279		1.8450	2.1737	2.1850	2.1820	1.1023	1.1026	2.4093
S3	2.8386	1.8450		3.8091	3.0935	3.0310	2.4374	2.3649	1.3589
H4	1.1047	2.1737	3.8091		1.7825	1.7900	2.5265	2.5244	3.9808
H5	1.1030	2.1850	3.0935	1.7825		1.7823	2.5497	3.1017	2.7149
H6	1.1016	2.1820	3.0310	1.7900	1.7823		3.1040	2.5369	3.3337
H7	2.1862	1.1023	2.4374	2.5265	2.5497	3.1040		1.7725	2.6877
H8	2.1791	1.1026	2.3649	2.5244	3.1017	2.5369	1.7725		3.3110
H9	2.9721	2.4093	1.3589	3.9808	2.7149	3.3337	2.6877	3.3110

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.293	C1	C2	H7	111.419
C1	C2	H8	110.830	C2	C1	H4	110.283
C2	C1	H5	111.280	C2	C1	H6	111.124
C2	S3	H9	96.348	S3	C2	H7	108.964
S3	C2	H8	103.833	H4	C1	H5	107.687
H4	C1	H6	108.449	H5	C1	H6	107.894
H7	C2	H8	107.009

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.596
2	C	-0.369
3	S	-0.058
4	H	0.174
5	H	0.175
6	H	0.190
7	H	0.207
8	H	0.205
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
	1.648	0.089	0.793	1.832
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.690	1.423	-0.793
y	1.423	-27.533	-1.824
z	-0.793	-1.824	-27.423

Traceless
	x	y	z
x	-2.212	1.423	-0.793
y	1.423	1.023	-1.824
z	-0.793	-1.824	1.189

Polar
3z²-r²	2.379
x²-y²	-2.157
xy	1.423
xz	-0.793
yz	-1.824

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

	x	y	z
x	8.102	0.241	-0.068
y	0.241	6.390	0.036
z	-0.068	0.036	5.912

<r²> (average value of r²) Å²

<r²>	85.503
(<r²>)^1/2	9.247

All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)