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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	-477.776421
Energy at 298.15K
HF Energy	-477.630641
Nuclear repulsion energy	106.792997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3017	20.38
2	A'	3084	2956	23.84
3	A'	3065	2938	20.87
4	A'	2712	2599	8.79
5	A'	1495	1433	1.80
6	A'	1484	1422	1.62
7	A'	1408	1350	2.28
8	A'	1299	1245	38.57
9	A'	1119	1072	1.41
10	A'	1008	966	3.34
11	A'	865	829	1.23
12	A'	680	652	1.43
13	A'	304	292	2.22
14	A"	3158	3027	30.42
15	A"	3134	3004	1.09
16	A"	1483	1421	7.31
17	A"	1270	1217	0.72
18	A"	1043	1000	0.29
19	A"	794	761	3.24
20	A"	261	250	0.86
21	A"	170	163	17.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.699	0.000
C2	0.000	0.834	0.000
S3	-0.757	-0.846	0.000
H4	1.989	1.695	0.000
H5	1.869	0.156	0.891
H6	1.869	0.156	-0.891
H7	-0.339	1.380	0.892
H8	-0.339	1.380	-0.892
H9	-2.047	-0.439	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5254	2.7514	1.1007	1.1004	1.1004	2.1712	2.1712	3.7440
C2	1.5254		1.8425	2.1670	2.1786	2.1786	1.0997	1.0997	2.4109
S3	2.7514	1.8425		3.7409	2.9486	2.9486	2.4341	2.4341	1.3525
H4	1.1007	2.1670	3.7409		1.7821	1.7821	2.5128	2.5128	4.5654
H5	1.1004	2.1786	2.9486	1.7821		1.7819	2.5248	3.0909	4.0601
H6	1.1004	2.1786	2.9486	1.7821	1.7819		3.0909	2.5248	4.0601
H7	2.1712	1.0997	2.4341	2.5128	2.5248	3.0909		1.7843	2.6502
H8	2.1712	1.0997	2.4341	2.5128	3.0909	2.5248	1.7843		2.6502
H9	3.7440	2.4109	1.3525	4.5654	4.0601	4.0601	2.6502	2.6502

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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	109.196	C1	C2	H7	110.557
C1	C2	H8	110.557	C2	C1	H4	110.164
C2	C1	H5	111.098	C2	C1	H6	111.098
C2	S3	H9	96.780	S3	C2	H7	109.026
S3	C2	H8	109.026	H4	C1	H5	108.125
H4	C1	H6	108.125	H5	C1	H6	108.120
H7	C2	H8	108.446

	hartrees
Energy at 0K	-477.777554
Energy at 298.15K	-477.783899
HF Energy	-477.631617
Nuclear repulsion energy	106.524538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3030	26.32
2	A	3139	3009	14.61
3	A	3131	3001	14.64
4	A	3087	2959	17.44
5	A	3057	2930	25.60
6	A	2707	2594	8.48
7	A	1489	1427	2.04
8	A	1481	1419	8.40
9	A	1471	1410	0.74
10	A	1407	1348	1.74
11	A	1304	1250	23.11
12	A	1280	1227	3.69
13	A	1123	1077	6.23
14	A	1074	1029	0.69
15	A	997	956	6.12
16	A	874	838	5.97
17	A	741	710	1.64
18	A	664	636	3.79
19	A	331	317	1.88
20	A	272	260	2.57
21	A	224	215	15.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.352	-0.054
C2	0.502	0.645	0.091
S3	-1.170	-0.100	-0.081
H4	2.617	0.165	0.013
H5	1.612	-1.110	0.744
H6	1.593	-0.874	-1.020
H7	0.556	1.182	1.049
H8	0.539	1.402	-0.707
H9	-1.083	-0.916	0.995

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5242	2.8276	1.1024	1.1010	1.0995	2.1814	2.1749	2.9775
C2	1.5242		1.8392	2.1700	2.1773	2.1752	1.0998	1.1007	2.4017
S3	2.8276	1.8392		3.7979	3.0732	3.0190	2.4291	2.3603	1.3534
H4	1.1024	2.1700	3.7979		1.7808	1.7879	2.5215	2.5233	3.9781
H5	1.1010	2.1773	3.0732	1.7808		1.7795	2.5425	3.0937	2.7142
H6	1.0995	2.1752	3.0190	1.7879	1.7795		3.0960	2.5281	3.3499
H7	2.1814	1.0998	2.4291	2.5215	2.5425	3.0960		1.7704	2.6624
H8	2.1749	1.1007	2.3603	2.5233	3.0937	2.5281	1.7704		3.3021
H9	2.9775	2.4017	1.3534	3.9781	2.7142	3.3499	2.6624	3.3021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	114.099	C1	C2	H7	111.440
C1	C2	H8	110.868	C2	C1	H4	110.382
C2	C1	H5	111.042	C2	C1	H6	110.965
C2	S3	H9	96.386	S3	C2	H7	108.868
S3	C2	H8	103.966	H4	C1	H5	107.836
H4	C1	H6	108.577	H5	C1	H6	107.930
H7	C2	H8	107.132

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)