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 B3LYP/CEP-121G*

	hartrees
Energy at 0K	-25.062393
Energy at 298.15K	-25.068606
HF Energy	-25.062393
Nuclear repulsion energy	43.884133

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	2995	41.28
2	A'	3044	2951	30.83
3	A'	3021	2929	30.52
4	A'	2626	2545	18.71
5	A'	1515	1469	2.04
6	A'	1500	1454	3.00
7	A'	1421	1377	3.82
8	A'	1302	1262	50.78
9	A'	1106	1072	1.85
10	A'	979	949	3.47
11	A'	854	827	1.29
12	A'	659	639	2.33
13	A'	295	286	2.33
14	A"	3109	3014	52.25
15	A"	3085	2990	0.23
16	A"	1505	1459	10.02
17	A"	1265	1226	0.35
18	A"	1040	1008	0.86
19	A"	785	761	3.68
20	A"	254	246	1.23
21	A"	188	182	17.70

Unscaled Zero Point Vibrational Energy (zpe) 16320.1 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 15820.7 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 B3LYP/CEP-121G*

A	B	C
0.93771	0.17690	0.15770

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.371	-0.083	0.000
C2	0.000	0.617	0.000
S3	-1.340	-0.675	0.000
H4	2.174	0.667	0.000
H5	1.496	-0.713	0.889
H6	1.496	-0.713	-0.889
H7	-0.111	1.245	0.890
H8	-0.111	1.245	-0.890
H9	-2.393	0.185	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5393	2.7748	1.0980	1.0969	1.0969	2.1802	2.1802	3.7735
C2	1.5393		1.8610	2.1741	2.1903	2.1903	1.0955	1.0955	2.4312
S3	2.7748	1.8610		3.7607	2.9721	2.9721	2.4476	2.4476	1.3601
H4	1.0980	2.1741	3.7607		1.7758	1.7758	2.5191	2.5191	4.5915
H5	1.0969	2.1903	2.9721	1.7758		1.7776	2.5336	3.0958	4.0892
H6	1.0969	2.1903	2.9721	1.7758	1.7776		3.0958	2.5336	4.0892
H7	2.1802	1.0955	2.4476	2.5191	2.5336	3.0958		1.7805	2.6688
H8	2.1802	1.0955	2.4476	2.5191	3.0958	2.5336	1.7805		2.6688
H9	3.7735	2.4312	1.3601	4.5915	4.0892	4.0892	2.6688	2.6688

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.019	C1	C2	H7	110.542
C1	C2	H8	110.542	C2	C1	H4	109.922
C2	C1	H5	111.264	C2	C1	H6	111.264
C2	S3	H9	96.781	S3	C2	H7	109.000
S3	C2	H8	109.000	H4	C1	H5	108.012
H4	C1	H6	108.012	H5	C1	H6	108.248
H7	C2	H8	108.706

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.533
2	C	-0.331
3	S	-0.136
4	H	0.173
5	H	0.179
6	H	0.179
7	H	0.184
8	H	0.184
9	H	0.102

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

	x	y	z	Total
	0.630	1.625	0.000	1.743
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.236	-1.968	0.000
y	-1.968	-27.539	0.000
z	0.000	0.000	-28.437

Traceless
	x	y	z
x	2.752	-1.968	0.000
y	-1.968	-0.702	0.000
z	0.000	0.000	-2.050

Polar
3z²-r²	-4.100
x²-y²	2.303
xy	-1.968
xz	0.000
yz	0.000

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

	x	y	z
x	7.659	0.605	0.000
y	0.605	6.136	0.000
z	0.000	0.000	5.161

<r²> (average value of r²) Å²

<r²>	62.195
(<r²>)^1/2	7.886

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-25.063142
Energy at 298.15K	-25.069411
HF Energy	-25.063142
Nuclear repulsion energy	43.936454

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3015	50.17
2	A	3088	2993	9.45
3	A	3075	2981	41.99
4	A	3045	2952	19.22
5	A	3011	2919	39.07
6	A	2622	2542	16.89
7	A	1510	1464	3.36
8	A	1501	1455	9.94
9	A	1489	1444	1.13
10	A	1418	1375	3.22
11	A	1310	1270	26.50
12	A	1277	1237	4.95
13	A	1119	1085	11.29
14	A	1058	1025	0.35
15	A	969	940	7.42
16	A	867	841	6.42
17	A	731	709	1.73
18	A	647	627	4.94
19	A	320	310	1.90
20	A	260	252	2.40
21	A	214	207	15.76

Unscaled Zero Point Vibrational Energy (zpe) 16320.6 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 15821.2 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 B3LYP/CEP-121G*

A	B	C
0.94923	0.17046	0.15653

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.662	-0.355	-0.054
C2	0.507	0.651	0.091
S3	-1.181	-0.101	-0.081
H4	2.630	0.164	0.010
H5	1.633	-1.109	0.743
H6	1.610	-0.878	-1.016
H7	0.561	1.186	1.047
H8	0.545	1.404	-0.705
H9	-1.092	-0.925	0.998

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5387	2.8548	1.0998	1.0976	1.0960	2.1902	2.1830	3.0021
C2	1.5387		1.8569	2.1790	2.1889	2.1863	1.0958	1.0965	2.4213
S3	2.8548	1.8569		3.8212	3.1008	3.0444	2.4424	2.3741	1.3606
H4	1.0998	2.1790	3.8212		1.7756	1.7818	2.5295	2.5283	4.0011
H5	1.0976	2.1889	3.1008	1.7756		1.7744	2.5511	3.0978	2.7424
H6	1.0960	2.1863	3.0444	1.7818	1.7744		3.1002	2.5367	3.3699
H7	2.1902	1.0958	2.4424	2.5295	2.5511	3.1002		1.7654	2.6812
H8	2.1830	1.0965	2.3741	2.5283	3.0978	2.5367	1.7654		3.3171
H9	3.0021	2.4213	1.3606	4.0011	2.7424	3.3699	2.6812	3.3171

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	111.373
C1	C2	H8	110.750	C2	C1	H4	110.246
C2	C1	H5	111.160	C2	C1	H6	111.048
C2	S3	H9	96.402	S3	C2	H7	108.872
S3	C2	H8	104.010	H4	C1	H5	107.812
H4	C1	H6	108.484	H5	C1	H6	107.976
H7	C2	H8	107.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.485
2	C	-0.364
3	S	-0.126
4	H	0.163
5	H	0.161
6	H	0.178
7	H	0.189
8	H	0.186
9	H	0.099

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

	x	y	z	Total
	1.554	0.124	0.756	1.733
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.626	1.433	-0.761
y	1.433	-26.614	-1.771
z	-0.761	-1.771	-26.277

Traceless
	x	y	z
x	-2.181	1.433	-0.761
y	1.433	0.838	-1.771
z	-0.761	-1.771	1.343

Polar
3z²-r²	2.686
x²-y²	-2.013
xy	1.433
xz	-0.761
yz	-1.771

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

	x	y	z
x	7.790	0.450	0.012
y	0.450	5.838	-0.266
z	0.012	-0.266	5.561

<r²> (average value of r²) Å²

<r²>	64.180
(<r²>)^1/2	8.011

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)