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/6-31G**

	hartrees
Energy at 0K	-478.022881
Energy at 298.15K	-478.029071
HF Energy	-478.022881
Nuclear repulsion energy	106.703843

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3001	24.45
2	A'	3072	2951	23.13
3	A'	3051	2932	19.84
4	A'	2677	2572	18.44
5	A'	1519	1460	1.84
6	A'	1505	1446	2.89
7	A'	1430	1374	2.70
8	A'	1314	1262	46.16
9	A'	1118	1075	1.95
10	A'	997	958	3.86
11	A'	862	828	2.47
12	A'	663	637	1.98
13	A'	302	290	2.77
14	A"	3138	3015	33.44
15	A"	3116	2993	0.00
16	A"	1509	1450	6.92
17	A"	1277	1227	0.54
18	A"	1053	1012	0.27
19	A"	795	764	4.15
20	A"	256	246	0.75
21	A"	156	150	20.27

Unscaled Zero Point Vibrational Energy (zpe) 16466.6 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 15821.1 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/6-31G**

A	B	C
0.95396	0.17851	0.15938

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.709	0.000
C2	0.000	0.836	0.000
S3	-0.758	-0.851	0.000
H4	1.980	1.703	0.000
H5	1.875	0.173	0.886
H6	1.875	0.173	-0.886
H7	-0.340	1.376	0.887
H8	-0.340	1.376	-0.887
H9	-2.047	-0.453	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5267	2.7620	1.0947	1.0941	1.0941	2.1675	2.1675	3.7527
C2	1.5267		1.8491	2.1612	2.1774	2.1774	1.0931	1.0931	2.4189
S3	2.7620	1.8491		3.7439	2.9613	2.9613	2.4332	2.4332	1.3487
H4	1.0947	2.1612	3.7439		1.7709	1.7709	2.5051	2.5051	4.5674
H5	1.0941	2.1774	2.9613	1.7709		1.7721	2.5210	3.0822	4.0696
H6	1.0941	2.1774	2.9613	1.7709	1.7721		3.0822	2.5210	4.0696
H7	2.1675	1.0931	2.4332	2.5051	2.5210	3.0822		1.7744	2.6544
H8	2.1675	1.0931	2.4332	2.5051	3.0822	2.5210	1.7744		2.6544
H9	3.7527	2.4189	1.3487	4.5674	4.0696	4.0696	2.6544	2.6544

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.435	C1	C2	H7	110.564
C1	C2	H8	110.564	C2	C1	H4	109.968
C2	C1	H5	111.287	C2	C1	H6	111.287
C2	S3	H9	97.058	S3	C2	H7	108.859
S3	C2	H8	108.859	H4	C1	H5	108.007
H4	C1	H6	108.007	H5	C1	H6	108.161
H7	C2	H8	108.520

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	C	-0.317
3	S	-0.053
4	H	0.115
5	H	0.126
6	H	0.126
7	H	0.137
8	H	0.137
9	H	0.055

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

	x	y	z	Total
	-0.028	1.784	0.000	1.784
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.464	-0.202	0.000
y	-0.202	-28.190	0.000
z	0.000	0.000	-28.808

Traceless
	x	y	z
x	4.034	-0.202	0.000
y	-0.202	-1.554	0.000
z	0.000	0.000	-2.481

Polar
3z²-r²	-4.961
x²-y²	3.725
xy	-0.202
xz	0.000
yz	0.000

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

	x	y	z
x	6.341	0.846	0.000
y	0.846	5.979	0.000
z	0.000	0.000	4.526

<r²> (average value of r²) Å²

<r²>	84.302
(<r²>)^1/2	9.182

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-478.023818
Energy at 298.15K	-478.030143
HF Energy	-478.023818
Nuclear repulsion energy	106.455843

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3140	3017	30.29
2	A	3119	2997	8.63
3	A	3108	2986	23.40
4	A	3074	2953	14.99
5	A	3043	2923	25.48
6	A	2678	2573	17.06
7	A	1514	1455	2.26
8	A	1506	1447	7.80
9	A	1493	1435	1.18
10	A	1427	1371	1.94
11	A	1318	1267	24.45
12	A	1287	1237	4.07
13	A	1130	1086	11.37
14	A	1071	1029	0.21
15	A	988	949	7.06
16	A	878	843	8.67
17	A	741	712	1.83
18	A	649	624	4.62
19	A	328	315	2.41
20	A	266	256	3.67
21	A	232	223	16.94

Unscaled Zero Point Vibrational Energy (zpe) 16494.5 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 15847.9 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 B3LYP/6-31G**

A	B	C
0.96280	0.17252	0.15839

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.651	-0.352	-0.054
C2	0.505	0.645	0.092
S3	-1.175	-0.099	-0.080
H4	2.615	0.166	0.015
H5	1.621	-1.108	0.737
H6	1.605	-0.869	-1.016
H7	0.559	1.178	1.044
H8	0.541	1.398	-0.701
H9	-1.083	-0.942	0.969

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5258	2.8375	1.0963	1.0948	1.0932	2.1774	2.1705	2.9783
C2	1.5258		1.8450	2.1650	2.1762	2.1740	1.0933	1.0940	2.4105
S3	2.8375	1.8450		3.8003	3.0831	3.0323	2.4290	2.3602	1.3494
H4	1.0963	2.1650	3.8003		1.7696	1.7764	2.5123	2.5161	3.9764
H5	1.0948	2.1762	3.0831	1.7696		1.7695	2.5401	3.0845	2.7192
H6	1.0932	2.1740	3.0323	1.7764	1.7695		3.0870	2.5229	3.3421
H7	2.1774	1.0933	2.4290	2.5123	2.5401	3.0870		1.7595	2.6828
H8	2.1705	1.0940	2.3602	2.5161	3.0845	2.5229	1.7595		3.3021
H9	2.9783	2.4105	1.3494	3.9764	2.7192	3.3421	2.6828	3.3021

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.327	C1	C2	H7	111.402
C1	C2	H8	110.817	C2	C1	H4	110.235
C2	C1	H5	111.220	C2	C1	H6	111.140
C2	S3	H9	96.750	S3	C2	H7	108.806
S3	C2	H8	103.896	H4	C1	H5	107.730
H4	C1	H6	108.453	H5	C1	H6	107.943
H7	C2	H8	107.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.307
2	C	-0.328
3	S	-0.051
4	H	0.110
5	H	0.111
6	H	0.127
7	H	0.139
8	H	0.142
9	H	0.057

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

	x	y	z	Total
	1.632	0.067	0.792	1.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.993	1.335	-0.841
y	1.335	-26.850	-1.676
z	-0.841	-1.676	-26.871

Traceless
	x	y	z
x	-2.133	1.335	-0.841
y	1.335	1.082	-1.676
z	-0.841	-1.676	1.051

Polar
3z²-r²	2.102
x²-y²	-2.143
xy	1.335
xz	-0.841
yz	-1.676

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

	x	y	z
x	6.840	0.460	0.022
y	0.460	5.160	-0.333
z	0.022	-0.333	4.954

<r²> (average value of r²) Å²

<r²>	84.916
(<r²>)^1/2	9.215

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)