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/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.064524
Energy at 298.15K
HF Energy	-478.064524
Nuclear repulsion energy	107.742571

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2999	19.91
2	A'	3080	2951	18.22
3	A'	3056	2928	18.59
4	A'	2709	2595	2.30
5	A'	1502	1439	3.08
6	A'	1489	1427	2.98
7	A'	1413	1354	4.25
8	A'	1299	1244	28.20
9	A'	1119	1072	1.19
10	A'	1005	963	3.92
11	A'	861	825	0.86
12	A'	689	660	1.24
13	A'	301	288	2.10
14	A"	3143	3011	19.83
15	A"	3119	2988	0.83
16	A"	1491	1429	9.76
17	A"	1271	1218	0.40
18	A"	1046	1003	0.32
19	A"	790	757	3.69
20	A"	248	238	0.92
21	A"	172	165	13.88

Unscaled Zero Point Vibrational Energy (zpe) 16466.5 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 15776.5 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/aug-cc-pVTZ

A	B	C
0.96206	0.18325	0.16331

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.686	0.000
C2	0.000	0.829	0.000
S3	-0.752	-0.834	0.000
H4	1.979	1.670	0.000
H5	1.854	0.146	0.882
H6	1.854	0.146	-0.882
H7	-0.335	1.368	0.884
H8	-0.335	1.368	-0.884
H9	-2.037	-0.442	0.000

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5162	2.7248	1.0902	1.0899	1.0899	2.1559	2.1559	3.7216
C2	1.5162		1.8247	2.1503	2.1633	2.1633	1.0884	1.0884	2.4011
S3	2.7248	1.8247		3.7050	2.9207	2.9207	2.4089	2.4089	1.3430
H4	1.0902	2.1503	3.7050		1.7648	1.7648	2.4953	2.4953	4.5376
H5	1.0899	2.1633	2.9207	1.7648		1.7648	2.5061	3.0662	4.0327
H6	1.0899	2.1633	2.9207	1.7648	1.7648		3.0662	2.5061	4.0327
H7	2.1559	1.0884	2.4089	2.4953	2.5061	3.0662		1.7685	2.6375
H8	2.1559	1.0884	2.4089	2.4953	3.0662	2.5061	1.7685		2.6375
H9	3.7216	2.4011	1.3430	4.5376	4.0327	4.0327	2.6375	2.6375

picture of ethanethiol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.939	C1	C2	H7	110.664
C1	C2	H8	110.664	C2	C1	H4	110.109
C2	C1	H5	111.163	C2	C1	H6	111.163
C2	S3	H9	97.405	S3	C2	H7	108.934
S3	C2	H8	108.934	H4	C1	H5	108.092
H4	C1	H6	108.092	H5	C1	H6	108.109
H7	C2	H8	108.669

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.617
2	C	-0.270
3	S	-0.251
4	H	0.180
5	H	0.237
6	H	0.237
7	H	0.190
8	H	0.190
9	H	0.104

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

	x	y	z	Total
	0.108	1.681	0.000	1.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.014	-0.271	0.000
y	-0.271	-28.145	0.000
z	0.000	0.000	-28.929

Traceless
	x	y	z
x	3.523	-0.271	0.000
y	-0.271	-1.173	0.000
z	0.000	0.000	-2.350

Polar
3z²-r²	-4.700
x²-y²	3.130
xy	-0.271
xz	0.000
yz	0.000

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

	x	y	z
x	7.890	0.898	0.000
y	0.898	7.480	0.000
z	0.000	0.000	6.433

<r²> (average value of r²) Å²

<r²>	82.931
(<r²>)^1/2	9.107

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-478.065297
Energy at 298.15K	-478.071607
HF Energy	-478.065297
Nuclear repulsion energy	107.433307

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	3012	21.00
2	A	3122	2991	10.23
3	A	3114	2984	16.25
4	A	3079	2950	10.83
5	A	3048	2921	24.18
6	A	2708	2595	2.17
7	A	1497	1435	3.11
8	A	1489	1427	10.68
9	A	1477	1415	1.74
10	A	1411	1352	4.80
11	A	1308	1253	17.12
12	A	1283	1229	3.34
13	A	1125	1078	5.86
14	A	1073	1028	0.37
15	A	996	954	7.06
16	A	875	838	5.68
17	A	737	706	1.85
18	A	672	644	3.07
19	A	327	313	1.28
20	A	257	246	1.38
21	A	208	200	12.95

Unscaled Zero Point Vibrational Energy (zpe) 16475.0 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 15784.7 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.97411	0.17641	0.16196

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

Geometric Data calculated at mPW1PW91/aug-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	-0.099	-0.081
H4	2.596	0.165	0.019
H5	1.600	-1.103	0.733
H6	1.587	-0.862	-1.012
H7	0.545	1.172	1.040
H8	0.531	1.391	-0.698
H9	-1.082	-0.921	0.979

Atom - Atom Distances (Å)

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5145	2.8053	1.0920	1.0902	1.0890	2.1656	2.1584	2.9618
C2	1.5145		1.8213	2.1541	2.1609	2.1596	1.0887	1.0899	2.3908
S3	2.8053	1.8213		3.7659	3.0470	2.9994	2.4038	2.3368	1.3434
H4	1.0920	2.1541	3.7659		1.7636	1.7698	2.5021	2.5060	3.9532
H5	1.0902	2.1609	3.0470	1.7636		1.7617	2.5261	3.0678	2.6992
H6	1.0890	2.1596	2.9994	1.7698	1.7617		3.0710	2.5077	3.3311
H7	2.1656	1.0887	2.4038	2.5021	2.5261	3.0710		1.7520	2.6517
H8	2.1584	1.0899	2.3368	2.5060	3.0678	2.5077	1.7520		3.2804
H9	2.9618	2.3908	1.3434	3.9532	2.6992	3.3311	2.6517	3.2804

picture of ethanethiol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.169	C1	C2	H7	111.543
C1	C2	H8	110.890	C2	C1	H4	110.421
C2	C1	H5	111.078	C2	C1	H6	111.039
C2	S3	H9	96.974	S3	C2	H7	108.767
S3	C2	H8	103.926	H4	C1	H5	107.836
H4	C1	H6	108.472	H5	C1	H6	107.878
H7	C2	H8	107.058

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.633
2	C	-0.288
3	S	-0.262
4	H	0.188
5	H	0.233
6	H	0.246
7	H	0.185
8	H	0.211
9	H	0.120

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

	x	y	z	Total
	1.569	0.165	0.668	1.713
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.092	1.285	-0.634
y	1.285	-27.182	-1.683
z	-0.634	-1.683	-26.911

Traceless
	x	y	z
x	-2.045	1.285	-0.634
y	1.285	0.819	-1.683
z	-0.634	-1.683	1.226

Polar
3z²-r²	2.453
x²-y²	-1.909
xy	1.285
xz	-0.634
yz	-1.683

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

	x	y	z
x	8.567	0.202	-0.076
y	0.202	6.873	0.033
z	-0.076	0.033	6.440

<r²> (average value of r²) Å²

<r²>	83.653
(<r²>)^1/2	9.146

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: mPW1PW91/aug-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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)