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 mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-478.061816
Energy at 298.15K	-478.068057
HF Energy	-478.061816
Nuclear repulsion energy	107.716355

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3003	20.93
2	A'	3080	2954	19.80
3	A'	3057	2932	18.72
4	A'	2708	2598	3.69
5	A'	1504	1442	2.81
6	A'	1491	1430	2.83
7	A'	1414	1357	4.52
8	A'	1301	1248	28.65
9	A'	1120	1074	1.50
10	A'	1006	965	3.99
11	A'	864	828	0.90
12	A'	690	662	1.06
13	A'	301	288	2.16
14	A"	3144	3016	24.77
15	A"	3120	2993	0.17
16	A"	1493	1432	9.31
17	A"	1272	1220	0.60
18	A"	1048	1005	0.29
19	A"	792	759	3.74
20	A"	251	241	0.83
21	A"	174	166	15.98

Unscaled Zero Point Vibrational Energy (zpe) 16479.3 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 15807.0 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 mPW1PW91/cc-pVTZ

A	B	C
0.96347	0.18298	0.16314

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.688	0.000
C2	0.000	0.828	0.000
S3	-0.753	-0.835	0.000
H4	1.978	1.672	0.000
H5	1.855	0.149	0.882
H6	1.855	0.149	-0.882
H7	-0.335	1.367	0.884
H8	-0.335	1.367	-0.884
H9	-2.037	-0.442	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5166	2.7272	1.0903	1.0899	1.0899	2.1556	2.1556	3.7225
C2	1.5166		1.8247	2.1512	2.1633	2.1633	1.0885	1.0885	2.4001
S3	2.7272	1.8247		3.7073	2.9233	2.9233	2.4091	2.4091	1.3431
H4	1.0903	2.1512	3.7073		1.7648	1.7648	2.4952	2.4952	4.5379
H5	1.0899	2.1633	2.9233	1.7648		1.7647	2.5057	3.0658	4.0341
H6	1.0899	2.1633	2.9233	1.7648	1.7647		3.0658	2.5057	4.0341
H7	2.1556	1.0885	2.4091	2.4952	2.5057	3.0658		1.7684	2.6364
H8	2.1556	1.0885	2.4091	2.4952	3.0658	2.5057	1.7684		2.6364
H9	3.7225	2.4001	1.3431	4.5379	4.0341	4.0341	2.6364	2.6364

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.069	C1	C2	H7	110.604
C1	C2	H8	110.604	C2	C1	H4	110.147
C2	C1	H5	111.140	C2	C1	H6	111.140
C2	S3	H9	97.351	S3	C2	H7	108.939
S3	C2	H8	108.939	H4	C1	H5	108.093
H4	C1	H6	108.093	H5	C1	H6	108.115
H7	C2	H8	108.649

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.261
2	C	-0.147
3	S	-0.171
4	H	0.091
5	H	0.098
6	H	0.098
7	H	0.102
8	H	0.102
9	H	0.088

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

	x	y	z	Total
	0.051	1.667	0.000	1.667
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.813	-0.230	0.000
y	-0.230	-28.053	0.000
z	0.000	0.000	-28.720

Traceless
	x	y	z
x	3.573	-0.230	0.000
y	-0.230	-1.286	0.000
z	0.000	0.000	-2.287

Polar
3z²-r²	-4.574
x²-y²	3.239
xy	-0.230
xz	0.000
yz	0.000

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

	x	y	z
x	7.287	0.901	0.000
y	0.901	6.845	0.000
z	0.000	0.000	5.207

<r²> (average value of r²) Å²

<r²>	82.888
(<r²>)^1/2	9.104

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-478.063979
Energy at 298.15K	-478.070293
HF Energy	-478.063979
Nuclear repulsion energy	107.431444

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3017	24.00
2	A	3123	2996	11.85
3	A	3115	2988	16.17
4	A	3080	2955	12.00
5	A	3049	2925	24.67
6	A	2708	2598	3.55
7	A	1499	1438	3.06
8	A	1490	1430	10.15
9	A	1479	1419	1.79
10	A	1413	1355	4.38
11	A	1309	1256	17.16
12	A	1284	1232	3.50
13	A	1126	1080	5.85
14	A	1074	1030	0.34
15	A	997	956	6.95
16	A	876	841	6.16
17	A	738	708	1.97
18	A	673	645	3.04
19	A	327	314	1.50
20	A	258	248	1.75
21	A	209	200	14.25

Unscaled Zero Point Vibrational Energy (zpe) 16486.1 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 15813.4 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 mPW1PW91/cc-pVTZ

A	B	C
0.97420	0.17638	0.16195

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.348	-0.053
C2	0.496	0.640	0.091
S3	-1.160	-0.100	-0.081
H4	2.596	0.165	0.015
H5	1.602	-1.101	0.735
H6	1.585	-0.864	-1.010
H7	0.545	1.173	1.039
H8	0.531	1.390	-0.699
H9	-1.082	-0.918	0.982

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5146	2.8054	1.0920	1.0902	1.0891	2.1658	2.1583	2.9620
C2	1.5146		1.8212	2.1551	2.1611	2.1594	1.0888	1.0899	2.3893
S3	2.8054	1.8212		3.7665	3.0488	2.9974	2.4043	2.3367	1.3434
H4	1.0920	2.1551	3.7665		1.7634	1.7698	2.5041	2.5056	3.9540
H5	1.0902	2.1611	3.0488	1.7634		1.7615	2.5256	3.0678	2.7013
H6	1.0891	2.1594	2.9974	1.7698	1.7615		3.0710	2.5085	3.3297
H7	2.1658	1.0888	2.4043	2.5041	2.5256	3.0710		1.7517	2.6496
H8	2.1583	1.0899	2.3367	2.5056	3.0678	2.5085	1.7517		3.2792
H9	2.9620	2.3893	1.3434	3.9540	2.7013	3.3297	2.6496	3.2792

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.178	C1	C2	H7	111.547
C1	C2	H8	110.868	C2	C1	H4	110.485
C2	C1	H5	111.079	C2	C1	H6	111.012
C2	S3	H9	96.891	S3	C2	H7	108.807
S3	C2	H8	103.926	H4	C1	H5	107.810
H4	C1	H6	108.476	H5	C1	H6	107.860
H7	C2	H8	107.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.251
2	C	-0.153
3	S	-0.169
4	H	0.088
5	H	0.089
6	H	0.102
7	H	0.107
8	H	0.100
9	H	0.088

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

	x	y	z	Total
	1.531	0.137	0.698	1.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.947	1.294	-0.705
y	1.294	-27.002	-1.640
z	-0.705	-1.640	-26.754

Traceless
	x	y	z
x	-2.069	1.294	-0.705
y	1.294	0.848	-1.640
z	-0.705	-1.640	1.221

Polar
3z²-r²	2.442
x²-y²	-1.944
xy	1.294
xz	-0.705
yz	-1.640

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

	x	y	z
x	7.864	0.376	0.027
y	0.376	5.974	-0.260
z	0.027	-0.260	5.666

<r²> (average value of r²) Å²

<r²>	83.557
(<r²>)^1/2	9.141

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: mPW1PW91/cc-pVTZ

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: mPW1PW91/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)