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/cc-pCVTZ

	hartrees
Energy at 0K	-478.003609
Energy at 298.15K
HF Energy	-478.003609
Nuclear repulsion energy	107.878568

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/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3126	15.58
2	A'	3082	3082	16.53
3	A'	3052	3052	15.28
4	A'	2682	2682	2.07
5	A'	1508	1508	2.68
6	A'	1498	1498	2.87
7	A'	1415	1415	3.98
8	A'	1298	1298	30.87
9	A'	1120	1120	1.69
10	A'	1008	1008	2.96
11	A'	873	873	1.28
12	A'	710	710	0.78
13	A'	308	308	1.94
14	A"	3145	3145	16.11
15	A"	3123	3123	1.03
16	A"	1494	1494	9.14
17	A"	1272	1272	0.46
18	A"	1047	1047	0.38
19	A"	797	797	3.43
20	A"	236	236	0.01
21	A"	301i	301i	17.26

Unscaled Zero Point Vibrational Energy (zpe) 16245.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16245.2 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/cc-pCVTZ

A	B	C
0.95562	0.18438	0.16402

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

Geometric Data calculated at M06-2X/cc-pCVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.671	0.000
C2	0.000	0.831	0.000
S3	-0.754	-0.826	0.000
H4	1.997	1.647	0.000
H5	1.844	0.125	0.883
H6	1.844	0.125	-0.883
H7	-0.328	1.373	0.884
H8	-0.328	1.373	-0.884
H9	-2.033	-0.434	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5210	2.7172	1.0894	1.0896	1.0896	2.1590	2.1590	3.7136
C2	1.5210		1.8213	2.1571	2.1627	2.1627	1.0876	1.0876	2.3942
S3	2.7172	1.8213		3.6997	2.9042	2.9042	2.4083	2.4083	1.3373
H4	1.0894	2.1571	3.6997		1.7663	1.7663	2.5023	2.5023	4.5351
H5	1.0896	2.1627	2.9042	1.7663		1.7650	2.5046	3.0651	4.0148
H6	1.0896	2.1627	2.9042	1.7663	1.7650		3.0651	2.5046	4.0148
H7	2.1590	1.0876	2.4083	2.5023	2.5046	3.0651		1.7689	2.6367
H8	2.1590	1.0876	2.4083	2.5023	3.0651	2.5046	1.7689		2.6367
H9	3.7136	2.3942	1.3373	4.5351	4.0148	4.0148	2.6367	2.6367

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.439	C1	C2	H7	110.614
C1	C2	H8	110.614	C2	C1	H4	110.354
C2	C1	H5	110.792	C2	C1	H6	110.792
C2	S3	H9	97.393	S3	C2	H7	109.161
S3	C2	H8	109.161	H4	C1	H5	108.314
H4	C1	H6	108.314	H5	C1	H6	108.186
H7	C2	H8	108.826

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.205
2	C	-0.141
3	S	-0.169
4	H	0.069
5	H	0.083
6	H	0.083
7	H	0.090
8	H	0.090
9	H	0.101

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

	x	y	z	Total
	0.046	1.626	0.000	1.626
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.071	-0.195	0.000
y	-0.195	-28.226	0.000
z	0.000	0.000	-28.962

Traceless
	x	y	z
x	3.523	-0.195	0.000
y	-0.195	-1.210	0.000
z	0.000	0.000	-2.313

Polar
3z²-r²	-4.626
x²-y²	3.155
xy	-0.195
xz	0.000
yz	0.000

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

	x	y	z
x	7.289	0.914	0.000
y	0.914	6.881	0.000
z	0.000	0.000	5.266

<r²> (average value of r²) Å²

<r²>	82.695
(<r²>)^1/2	9.094

Conformer 2 (C1)

Jump to S1C1

Energy calculated at M06-2X/cc-pCVTZ

	hartrees
Energy at 0K	-478.004466
Energy at 298.15K
HF Energy	-478.004466
Nuclear repulsion energy	107.600147

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/cc-pCVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3139	16.83
2	A	3122	3122	12.54
3	A	3113	3113	8.45
4	A	3075	3075	10.79
5	A	3047	3047	18.19
6	A	2735	2735	2.51
7	A	1504	1504	3.57
8	A	1494	1494	8.72
9	A	1483	1483	1.46
10	A	1413	1413	3.90
11	A	1306	1306	20.22
12	A	1281	1281	1.56
13	A	1122	1122	5.91
14	A	1075	1075	0.41
15	A	998	998	6.03
16	A	862	862	6.35
17	A	733	733	1.57
18	A	677	677	2.90
19	A	333	333	1.14
20	A	256	256	0.95
21	A	156	156	14.04

Unscaled Zero Point Vibrational Energy (zpe) 16461.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16461.4 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/cc-pCVTZ

A	B	C
0.96691	0.17778	0.16275

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

Geometric Data calculated at M06-2X/cc-pCVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.629	-0.350	-0.054
C2	0.492	0.647	0.090
S3	-1.157	-0.100	-0.078
H4	2.593	0.153	0.023
H5	1.579	-1.106	0.730
H6	1.575	-0.859	-1.015
H7	0.546	1.176	1.039
H8	0.532	1.395	-0.700
H9	-1.042	-0.941	0.957

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5188	2.7969	1.0909	1.0900	1.0887	2.1672	2.1606	2.9158
C2	1.5188		1.8179	2.1595	2.1596	2.1589	1.0881	1.0892	2.3716
S3	2.7969	1.8179		3.7601	3.0251	2.9860	2.4033	2.3395	1.3385
H4	1.0909	2.1595	3.7601		1.7650	1.7716	2.5043	2.5132	3.9096
H5	1.0900	2.1596	3.0251	1.7650		1.7621	2.5244	3.0660	2.6360
H6	1.0887	2.1589	2.9860	1.7716	1.7621		3.0691	2.5039	3.2774
H7	2.1672	1.0881	2.4033	2.5043	2.5244	3.0691		1.7531	2.6475
H8	2.1606	1.0892	2.3395	2.5132	3.0660	2.5039	1.7531		3.2679
H9	2.9158	2.3716	1.3385	3.9096	2.6360	3.2774	2.6475	3.2679

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.607	C1	C2	H7	111.407
C1	C2	H8	110.807	C2	C1	H4	110.620
C2	C1	H5	110.679	C2	C1	H6	110.697
C2	S3	H9	96.234	S3	C2	H7	108.993
S3	C2	H8	104.361	H4	C1	H5	108.053
H4	C1	H6	108.745	H5	C1	H6	107.954
H7	C2	H8	107.259

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.188
2	C	-0.151
3	S	-0.164
4	H	0.067
5	H	0.069
6	H	0.085
7	H	0.096
8	H	0.088
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
	1.507	0.132	0.656	1.649
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.147	1.264	-0.600
y	1.264	-27.171	-1.641
z	-0.600	-1.641	-27.100

Traceless
	x	y	z
x	-2.012	1.264	-0.600
y	1.264	0.952	-1.641
z	-0.600	-1.641	1.059

Polar
3z²-r²	2.118
x²-y²	-1.976
xy	1.264
xz	-0.600
yz	-1.641

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

	x	y	z
x	7.882	0.387	0.032
y	0.387	6.029	-0.261
z	0.032	-0.261	5.666

<r²> (average value of r²) Å²

<r²>	83.333
(<r²>)^1/2	9.129

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: M06-2X/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: M06-2X/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)