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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	-477.179188
Energy at 298.15K	-477.185496
HF Energy	-476.771781
Nuclear repulsion energy	107.626183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3017	19.65
2	A'	3107	2953	24.54
3	A'	3085	2932	17.77
4	A'	2687	2553	11.34
5	A'	1544	1467	3.43
6	A'	1528	1452	3.92
7	A'	1453	1381	7.42
8	A'	1358	1291	42.08
9	A'	1143	1086	2.78
10	A'	1028	977	2.41
11	A'	887	843	2.41
12	A'	713	678	0.44
13	A'	315	299	2.33
14	A"	3185	3026	26.09
15	A"	3161	3004	0.59
16	A"	1534	1457	11.64
17	A"	1305	1240	1.87
18	A"	1092	1038	2.51
19	A"	813	772	6.22
20	A"	275	262	0.95
21	A"	165	157	26.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.672	0.000
C2	0.000	0.829	0.000
S3	-0.757	-0.829	0.000
H4	1.990	1.656	0.000
H5	1.852	0.129	0.885
H6	1.852	0.129	-0.885
H7	-0.321	1.377	0.888
H8	-0.321	1.377	-0.888
H9	-2.033	-0.408	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5226	2.7227	1.0926	1.0921	1.0921	2.1574	2.1574	3.7084
C2	1.5226		1.8225	2.1551	2.1690	2.1690	1.0918	1.0918	2.3798
S3	2.7227	1.8225		3.7042	2.9173	2.9173	2.4176	2.4176	1.3438
H4	1.0926	2.1551	3.7042		1.7701	1.7701	2.4915	2.4915	4.5217
H5	1.0921	2.1690	2.9173	1.7701		1.7709	2.5060	3.0700	4.0211
H6	1.0921	2.1690	2.9173	1.7701	1.7709		3.0700	2.5060	4.0211
H7	2.1574	1.0918	2.4176	2.4915	2.5060	3.0700		1.7760	2.6280
H8	2.1574	1.0918	2.4176	2.4915	3.0700	2.5060	1.7760		2.6280
H9	3.7084	2.3798	1.3438	4.5217	4.0211	4.0211	2.6280	2.6280

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/6-311G*

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	108.634	C1	C2	H7	110.124
C1	C2	H8	110.124	C2	C1	H4	109.899
C2	C1	H5	111.026	C2	C1	H6	111.026
C2	S3	H9	96.285	S3	C2	H7	109.548
S3	C2	H8	109.548	H4	C1	H5	108.232
H4	C1	H6	108.232	H5	C1	H6	108.333
H7	C2	H8	108.850

	hartrees
Energy at 0K	-477.180057
Energy at 298.15K
HF Energy	-476.772279
Nuclear repulsion energy	107.411780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3028	24.20
2	A	3166	3009	16.15
3	A	3157	3000	11.40
4	A	3109	2954	16.95
5	A	3078	2925	22.30
6	A	2683	2550	10.48
7	A	1537	1461	5.04
8	A	1532	1455	12.33
9	A	1515	1440	2.03
10	A	1451	1379	6.80
11	A	1360	1292	20.13
12	A	1317	1251	3.78
13	A	1162	1104	13.39
14	A	1103	1048	0.40
15	A	1019	969	6.74
16	A	898	853	9.05
17	A	761	723	3.03
18	A	699	664	2.74
19	A	341	324	1.85
20	A	285	271	1.38
21	A	217	206	22.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.630	-0.351	-0.053
C2	0.490	0.648	0.090
S3	-1.158	-0.101	-0.079
H4	2.597	0.156	0.016
H5	1.589	-1.108	0.734
H6	1.574	-0.865	-1.014
H7	0.552	1.179	1.042
H8	0.539	1.399	-0.702
H9	-1.047	-0.926	0.976

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5227	2.7989	1.0940	1.0929	1.0913	2.1690	2.1621	2.9248
C2	1.5227		1.8183	2.1648	2.1694	2.1645	1.0919	1.0926	2.3719
S3	2.7989	1.8183		3.7646	3.0365	2.9866	2.4123	2.3489	1.3441
H4	1.0940	2.1648	3.7646		1.7684	1.7752	2.5065	2.5095	3.9201
H5	1.0929	2.1694	3.0365	1.7684		1.7656	2.5298	3.0742	2.6531
H6	1.0913	2.1645	2.9866	1.7752	1.7656		3.0747	2.5091	3.2914
H7	2.1690	1.0919	2.4123	2.5065	2.5298	3.0747		1.7584	2.6440
H8	2.1621	1.0926	2.3489	2.5095	3.0742	2.5091	1.7584		3.2768
H9	2.9248	2.3719	1.3441	3.9201	2.6531	3.2914	2.6440	3.2768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.515	C1	C2	H7	111.039
C1	C2	H8	110.449	C2	C1	H4	110.573
C2	C1	H5	111.012	C2	C1	H6	110.712
C2	S3	H9	96.024	S3	C2	H7	109.430
S3	C2	H8	104.841	H4	C1	H5	107.928
H4	C1	H6	108.644	H5	C1	H6	107.868
H7	C2	H8	107.213

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)