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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-477.377992
Energy at 298.15K	-477.372317
HF Energy	-476.735582
Nuclear repulsion energy	107.457127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3268	41.42
2	A'	3232	3232	24.92
3	A'	3196	3196	27.91
4	A'	2908	2908	25.93
5	A'	1639	1639	1.09
6	A'	1630	1630	4.14
7	A'	1552	1552	2.40
8	A'	1439	1439	49.98
9	A'	1211	1211	3.41
10	A'	1060	1060	2.97
11	A'	950	950	3.96
12	A'	727	727	3.41
13	A'	327	327	2.70
14	A"	3293	3293	41.04
15	A"	3267	3267	4.92
16	A"	1630	1630	6.19
17	A"	1384	1384	0.30
18	A"	1146	1146	0.33
19	A"	849	849	2.58
20	A"	273	273	2.30
21	A"	203	203	21.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.695	0.000
C2	0.000	0.826	0.000
S3	-0.759	-0.838	0.000
H4	1.977	1.683	0.000
H5	1.869	0.162	0.881
H6	1.869	0.162	-0.881
H7	-0.332	1.366	0.880
H8	-0.332	1.366	-0.880
H9	-2.031	-0.460	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5269	2.7482	1.0878	1.0871	1.0871	2.1585	2.1585	3.7360
C2	1.5269		1.8289	2.1551	2.1706	2.1706	1.0849	1.0849	2.4043
S3	2.7482	1.8289		3.7208	2.9474	2.9474	2.4118	2.4118	1.3270
H4	1.0878	2.1551	3.7208		1.7609	1.7609	2.4913	2.4913	4.5456
H5	1.0871	2.1706	2.9474	1.7609		1.7621	2.5092	3.0655	4.0473
H6	1.0871	2.1706	2.9474	1.7609	1.7621		3.0655	2.5092	4.0473
H7	2.1585	1.0849	2.4118	2.4913	2.5092	3.0655		1.7601	2.6457
H8	2.1585	1.0849	2.4118	2.4913	3.0655	2.5092	1.7601		2.6457
H9	3.7360	2.4043	1.3270	4.5456	4.0473	4.0473	2.6457	2.6457

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CBS-Q

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	109.632	C1	C2	H7	110.323
C1	C2	H8	110.323	C2	C1	H4	109.877
C2	C1	H5	111.156	C2	C1	H6	111.156
C2	S3	H9	97.989	S3	C2	H7	109.049
S3	C2	H8	109.049	H4	C1	H5	108.131
H4	C1	H6	108.131	H5	C1	H6	108.284
H7	C2	H8	108.431

	hartrees
Energy at 0K	-477.378438
Energy at 298.15K	-477.385167
HF Energy	-476.736035
Nuclear repulsion energy	107.193447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3292	3292	40.79
2	A	3269	3269	8.85
3	A	3254	3254	44.77
4	A	3231	3231	14.05
5	A	3189	3189	32.73
6	A	2902	2902	22.40
7	A	1633	1633	1.84
8	A	1628	1628	6.97
9	A	1616	1616	1.48
10	A	1550	1550	1.95
11	A	1443	1443	26.71
12	A	1397	1397	3.61
13	A	1230	1230	15.35
14	A	1156	1156	0.33
15	A	1053	1053	5.42
16	A	951	951	9.71
17	A	792	792	1.12
18	A	716	716	6.68
19	A	351	351	1.81
20	A	276	276	2.89
21	A	229	229	20.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.352	-0.051
C2	0.498	0.645	0.088
S3	-1.164	-0.100	-0.080
H4	2.597	0.164	0.023
H5	1.608	-1.103	0.735
H6	1.601	-0.864	-1.007
H7	0.546	1.170	1.035
H8	0.542	1.393	-0.697
H9	-1.110	-0.913	0.965

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5239	2.8163	1.0884	1.0873	1.0856	2.1671	2.1614	2.9858
C2	1.5239		1.8283	2.1544	2.1697	2.1665	1.0841	1.0852	2.4040
S3	2.8163	1.8283		3.7707	3.0579	3.0139	2.4044	2.3492	1.3247
H4	1.0884	2.1544	3.7707		1.7578	1.7638	2.4979	2.5000	3.9729
H5	1.0873	2.1697	3.0579	1.7578		1.7585	2.5270	3.0687	2.7342
H6	1.0856	2.1665	3.0139	1.7638	1.7585		3.0694	2.5120	3.3524
H7	2.1671	1.0841	2.4044	2.4979	2.5270	3.0694		1.7466	2.6621
H8	2.1614	1.0852	2.3492	2.5000	3.0687	2.5120	1.7466		3.2874
H9	2.9858	2.4040	1.3247	3.9729	2.7342	3.3524	2.6621	3.2874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.001	C1	C2	H7	111.277
C1	C2	H8	110.749	C2	C1	H4	110.000
C2	C1	H5	111.290	C2	C1	H6	111.142
C2	S3	H9	98.093	S3	C2	H7	108.582
S3	C2	H8	104.569	H4	C1	H5	107.789
H4	C1	H6	108.454	H5	C1	H6	108.051
H7	C2	H8	107.250

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)