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 BLYP/cc-pCVTZ

	hartrees
Energy at 0K	-478.012900
Energy at 298.15K
HF Energy	-478.012900
Nuclear repulsion energy	106.206796

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 BLYP/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3015	3015	28.05
2	A'	2976	2976	20.27
3	A'	2958	2958	22.10
4	A'	2580	2580	7.77
5	A'	1470	1470	2.07
6	A'	1455	1455	2.25
7	A'	1379	1379	2.74
8	A'	1257	1257	33.61
9	A'	1075	1075	1.09
10	A'	956	956	4.69
11	A'	830	830	0.61
12	A'	621	621	1.80
13	A'	291	291	2.06
14	A"	3032	3032	32.64
15	A"	3008	3008	0.52
16	A"	1459	1459	7.99
17	A"	1235	1235	0.38
18	A"	1012	1012	0.39
19	A"	773	773	3.39
20	A"	239	239	0.64
21	A"	165	165	12.44

Unscaled Zero Point Vibrational Energy (zpe) 15893.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15893.7 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 BLYP/cc-pCVTZ

A	B	C
0.94586	0.17662	0.15770

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

Geometric Data calculated at BLYP/cc-pCVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.528	0.715	0.000
C2	0.000	0.842	0.000
S3	-0.761	-0.857	0.000
H4	1.987	1.712	0.000
H5	1.883	0.179	0.888
H6	1.883	0.179	-0.888
H7	-0.345	1.378	0.890
H8	-0.345	1.378	-0.890
H9	-2.053	-0.455	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5333	2.7771	1.0974	1.0966	1.0966	2.1769	2.1769	3.7676
C2	1.5333		1.8616	2.1691	2.1851	2.1851	1.0948	1.0948	2.4284
S3	2.7771	1.8616		3.7619	2.9755	2.9755	2.4416	2.4416	1.3534
H4	1.0974	2.1691	3.7619		1.7750	1.7750	2.5179	2.5179	4.5845
H5	1.0966	2.1851	2.9755	1.7750		1.7759	2.5303	3.0925	4.0848
H6	1.0966	2.1851	2.9755	1.7750	1.7759		3.0925	2.5303	4.0848
H7	2.1769	1.0948	2.4416	2.5179	2.5303	3.0925		1.7799	2.6590
H8	2.1769	1.0948	2.4416	2.5179	3.0925	2.5303	1.7799		2.6590
H9	3.7676	2.4284	1.3534	4.5845	4.0848	4.0848	2.6590	2.6590

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.398	C1	C2	H7	110.752
C1	C2	H8	110.752	C2	C1	H4	109.976
C2	C1	H5	111.293	C2	C1	H6	111.293
C2	S3	H9	96.839	S3	C2	H7	108.561
S3	C2	H8	108.561	H4	C1	H5	108.004
H4	C1	H6	108.004	H5	C1	H6	108.148
H7	C2	H8	108.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pCVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.306
2	C	-0.178
3	S	-0.171
4	H	0.104
5	H	0.112
6	H	0.112
7	H	0.118
8	H	0.118
9	H	0.093

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

	x	y	z	Total
	0.090	1.594	0.000	1.597
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.469	-0.233	0.000
y	-0.233	-28.434	0.000
z	0.000	0.000	-29.201

Traceless
	x	y	z
x	3.349	-0.233	0.000
y	-0.233	-1.099	0.000
z	0.000	0.000	-2.250

Polar
3z²-r²	-4.499
x²-y²	2.965
xy	-0.233
xz	0.000
yz	0.000

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

	x	y	z
x	7.657	0.992	0.000
y	0.992	7.184	0.000
z	0.000	0.000	5.439

<r²> (average value of r²) Å²

<r²>	85.309
(<r²>)^1/2	9.236

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/cc-pCVTZ

	hartrees
Energy at 0K	-478.013835
Energy at 298.15K
HF Energy	-478.013835
Nuclear repulsion energy	105.944127

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 BLYP/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3035	3035	32.01
2	A	3011	3011	9.15
3	A	3004	3004	26.22
4	A	2976	2976	11.46
5	A	2948	2948	31.58
6	A	2578	2578	7.59
7	A	1466	1466	2.26
8	A	1456	1456	8.52
9	A	1443	1443	1.10
10	A	1377	1377	2.61
11	A	1267	1267	19.11
12	A	1246	1246	4.93
13	A	1089	1089	5.97
14	A	1030	1030	0.16
15	A	944	944	7.89
16	A	851	851	4.89
17	A	716	716	1.61
18	A	610	610	3.81
19	A	316	316	1.18
20	A	247	247	1.82
21	A	203	203	11.58

Unscaled Zero Point Vibrational Energy (zpe) 15905.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15905.9 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 BLYP/cc-pCVTZ

A	B	C
0.95938	0.17018	0.15660

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

Geometric Data calculated at BLYP/cc-pCVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.664	-0.353	-0.052
C2	0.509	0.645	0.091
S3	-1.181	-0.101	-0.082
H4	2.628	0.170	0.013
H5	1.636	-1.107	0.743
H6	1.618	-0.875	-1.014
H7	0.556	1.180	1.045
H8	0.541	1.398	-0.706
H9	-1.112	-0.903	1.006

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5327	2.8562	1.0993	1.0968	1.0956	2.1862	2.1796	3.0212
C2	1.5327		1.8556	2.1736	2.1831	2.1821	1.0951	1.0963	2.4212
S3	2.8562	1.8556		3.8207	3.1035	3.0499	2.4357	2.3667	1.3542
H4	1.0993	2.1736	3.8207		1.7745	1.7805	2.5256	2.5261	4.0161
H5	1.0968	2.1831	3.1035	1.7745		1.7730	2.5469	3.0939	2.7681
H6	1.0956	2.1821	3.0499	1.7805	1.7730		3.0970	2.5339	3.3961
H7	2.1862	1.0951	2.4357	2.5256	2.5469	3.0970		1.7644	2.6693
H8	2.1796	1.0963	2.3667	2.5261	3.0939	2.5339	1.7644		3.3102
H9	3.0212	2.4212	1.3542	4.0161	2.7681	3.3961	2.6693	3.3102

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.571	C1	C2	H7	111.509
C1	C2	H8	110.908	C2	C1	H4	110.256
C2	C1	H5	111.156	C2	C1	H6	111.155
C2	S3	H9	96.686	S3	C2	H7	108.505
S3	C2	H8	103.588	H4	C1	H5	107.803
H4	C1	H6	108.418	H5	C1	H6	107.933
H7	C2	H8	107.242

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pCVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.290
2	C	-0.190
3	S	-0.168
4	H	0.099
5	H	0.102
6	H	0.113
7	H	0.123
8	H	0.119
9	H	0.093

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

	x	y	z	Total
	1.441	0.169	0.643	1.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.317	1.242	-0.648
y	1.242	-27.621	-1.576
z	-0.648	-1.576	-27.219

Traceless
	x	y	z
x	-1.897	1.242	-0.648
y	1.242	0.647	-1.576
z	-0.648	-1.576	1.250

Polar
3z²-r²	2.501
x²-y²	-1.696
xy	1.242
xz	-0.648
yz	-1.576

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

	x	y	z
x	8.375	0.388	0.006
y	0.388	6.217	-0.263
z	0.006	-0.263	5.926

<r²> (average value of r²) Å²

<r²>	85.998
(<r²>)^1/2	9.273

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: BLYP/cc-pCVTZ

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: BLYP/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)