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 M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-477.954288
Energy at 298.15K
HF Energy	-477.954288
Nuclear repulsion energy	107.252363

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 M06-2X/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3140	18.22
2	A'	3095	3095	19.05
3	A'	3060	3060	17.88
4	A'	2653	2653	1.71
5	A'	1474	1474	3.27
6	A'	1466	1466	2.46
7	A'	1388	1388	6.20
8	A'	1282	1282	28.58
9	A'	1115	1115	1.15
10	A'	1006	1006	4.19
11	A'	861	861	0.91
12	A'	701	701	1.39
13	A'	308	308	2.15
14	A"	3163	3163	17.49
15	A"	3140	3140	2.36
16	A"	1460	1460	9.51
17	A"	1258	1258	0.47
18	A"	1036	1036	0.24
19	A"	783	783	3.19
20	A"	235	235	0.04
21	A"	235i	235i	15.70

Unscaled Zero Point Vibrational Energy (zpe) 16194.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16194.2 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 M06-2X/aug-cc-pVDZ

A	B	C
0.94986	0.18197	0.16211

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.686	0.000
C2	0.000	0.834	0.000
S3	-0.755	-0.837	0.000
H4	1.989	1.675	0.000
H5	1.854	0.141	0.890
H6	1.854	0.141	-0.890
H7	-0.332	1.376	0.892
H8	-0.332	1.376	-0.892
H9	-2.046	-0.438	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5228	2.7340	1.0968	1.0969	1.0969	2.1645	2.1645	3.7346
C2	1.5228		1.8340	2.1597	2.1700	2.1700	1.0948	1.0948	2.4094
S3	2.7340	1.8340		3.7205	2.9244	2.9244	2.4228	2.4228	1.3509
H4	1.0968	2.1597	3.7205		1.7789	1.7789	2.5049	2.5049	4.5551
H5	1.0969	2.1700	2.9244	1.7789		1.7791	2.5107	3.0784	4.0413
H6	1.0969	2.1700	2.9244	1.7789	1.7791		3.0784	2.5107	4.0413
H7	2.1645	1.0948	2.4228	2.5049	2.5107	3.0784		1.7834	2.6500
H8	2.1645	1.0948	2.4228	2.5049	3.0784	2.5107	1.7834		2.6500
H9	3.7346	2.4094	1.3509	4.5551	4.0413	4.0413	2.6500	2.6500

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.719	C1	C2	H7	110.498
C1	C2	H8	110.498	C2	C1	H4	110.002
C2	C1	H5	110.811	C2	C1	H6	110.811
C2	S3	H9	97.152	S3	C2	H7	109.008
S3	C2	H8	109.008	H4	C1	H5	108.376
H4	C1	H6	108.376	H5	C1	H6	108.387
H7	C2	H8	109.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.733
2	C	0.428
3	S	0.215
4	H	-0.213
5	H	-0.241
6	H	-0.241
7	H	-0.332
8	H	-0.332
9	H	-0.018

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

	x	y	z	Total
	0.081	1.681	0.000	1.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.202	-0.221	0.000
y	-0.221	-28.400	0.000
z	0.000	0.000	-29.227

Traceless
	x	y	z
x	3.612	-0.221	0.000
y	-0.221	-1.186	0.000
z	0.000	0.000	-2.425

Polar
3z²-r²	-4.851
x²-y²	3.199
xy	-0.221
xz	0.000
yz	0.000

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

	x	y	z
x	7.935	0.940	0.000
y	0.940	7.524	0.000
z	0.000	0.000	6.382

<r²> (average value of r²) Å²

<r²>	83.586
(<r²>)^1/2	9.143

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVDZ

	hartrees
Energy at 0K	-477.955059
Energy at 298.15K	-477.961255
HF Energy	-477.955059
Nuclear repulsion energy	107.016954

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 M06-2X/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3158	19.69
2	A	3139	3139	7.59
3	A	3131	3131	17.91
4	A	3091	3091	13.33
5	A	3057	3057	20.82
6	A	2704	2704	2.04
7	A	1471	1471	4.61
8	A	1459	1459	8.67
9	A	1450	1450	1.36
10	A	1386	1386	6.05
11	A	1285	1285	19.71
12	A	1262	1262	1.88
13	A	1110	1110	3.75
14	A	1070	1070	1.02
15	A	992	992	7.08
16	A	841	841	5.58
17	A	721	721	1.86
18	A	670	670	3.80
19	A	333	333	1.19
20	A	262	262	0.31
21	A	143	143	13.87

Unscaled Zero Point Vibrational Energy (zpe) 16367.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16367.4 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 M06-2X/aug-cc-pVDZ

A	B	C
0.95585	0.17609	0.16125

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

Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.354	-0.055
C2	0.500	0.649	0.092
S3	-1.163	-0.099	-0.079
H4	2.604	0.155	0.020
H5	1.584	-1.113	0.736
H6	1.575	-0.864	-1.023
H7	0.554	1.177	1.050
H8	0.541	1.403	-0.704
H9	-1.051	-0.951	0.964

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5210	2.8081	1.0982	1.0973	1.0959	2.1748	2.1678	2.9324
C2	1.5210		1.8308	2.1631	2.1673	2.1656	1.0952	1.0965	2.3922
S3	2.8081	1.8308		3.7768	3.0397	2.9955	2.4185	2.3552	1.3515
H4	1.0982	2.1631	3.7768		1.7775	1.7844	2.5120	2.5174	3.9332
H5	1.0973	2.1673	3.0397	1.7775		1.7761	2.5308	3.0804	2.6498
H6	1.0959	2.1656	2.9955	1.7844	1.7761		3.0832	2.5118	3.2939
H7	2.1748	1.0952	2.4185	2.5120	2.5308	3.0832		1.7682	2.6660
H8	2.1678	1.0965	2.3552	2.5174	3.0804	2.5118	1.7682		3.2942
H9	2.9324	2.3922	1.3515	3.9332	2.6498	3.2939	2.6660	3.2942

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.493	C1	C2	H7	111.418
C1	C2	H8	110.782	C2	C1	H4	110.313
C2	C1	H5	110.692	C2	C1	H6	110.643
C2	S3	H9	96.314	S3	C2	H7	108.878
S3	C2	H8	104.318	H4	C1	H5	108.120
H4	C1	H6	108.838	H5	C1	H6	108.158
H7	C2	H8	107.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.778
2	C	0.208
3	S	0.269
4	H	-0.232
5	H	-0.264
6	H	-0.218
7	H	-0.281
8	H	-0.236
9	H	-0.025

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

	x	y	z	Total
	1.581	0.144	0.658	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.353	1.302	-0.572
y	1.302	-27.366	-1.728
z	-0.572	-1.728	-27.254

Traceless
	x	y	z
x	-2.043	1.302	-0.572
y	1.302	0.938	-1.728
z	-0.572	-1.728	1.105

Polar
3z²-r²	2.210
x²-y²	-1.987
xy	1.302
xz	-0.572
yz	-1.728

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

	x	y	z
x	8.601	0.255	-0.065
y	0.255	6.883	-0.009
z	-0.065	-0.009	6.426

<r²> (average value of r²) Å²

<r²>	84.087
(<r²>)^1/2	9.170

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: M06-2X/aug-cc-pVDZ

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: M06-2X/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)