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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	-477.311108
Energy at 298.15K
HF Energy	-476.807513
Nuclear repulsion energy	108.230999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3215	24.06
2	A'	3169	3169	18.59
3	A'	3137	3137	18.56
4	A'	2824	2824	3.55
5	A'	1564	1564	2.06
6	A'	1554	1554	2.94
7	A'	1474	1474	3.12
8	A'	1364	1364	28.99
9	A'	1162	1162	1.82
10	A'	1039	1039	2.24
11	A'	906	906	1.44
12	A'	722	722	0.85
13	A'	315	315	1.81
14	A"	3231	3231	24.31
15	A"	3207	3207	2.24
16	A"	1555	1555	8.16
17	A"	1323	1323	0.39
18	A"	1092	1092	0.40
19	A"	819	819	2.51
20	A"	261	261	1.74
21	A"	188	188	15.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.676	0.000
C2	0.000	0.824	0.000
S3	-0.754	-0.826	0.000
H4	1.982	1.651	0.000
H5	1.846	0.137	0.877
H6	1.846	0.137	-0.877
H7	-0.327	1.364	0.878
H8	-0.327	1.364	-0.878
H9	-2.023	-0.437	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5170	2.7163	1.0834	1.0835	1.0835	2.1487	2.1487	3.7040
C2	1.5170		1.8144	2.1472	2.1569	2.1569	1.0814	1.0814	2.3843
S3	2.7163	1.8144		3.6903	2.9082	2.9082	2.3982	2.3982	1.3278
H4	1.0834	2.1472	3.6903		1.7553	1.7553	2.4863	2.4863	4.5166
H5	1.0835	2.1569	2.9082	1.7553		1.7549	2.4956	3.0514	4.0091
H6	1.0835	2.1569	2.9082	1.7553	1.7549		3.0514	2.4956	4.0091
H7	2.1487	1.0814	2.3982	2.4863	2.4956	3.0514		1.7565	2.6258
H8	2.1487	1.0814	2.3982	2.4863	3.0514	2.4956	1.7565		2.6258
H9	3.7040	2.3843	1.3278	4.5166	4.0091	4.0091	2.6258	2.6258

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CID/cc-pCVTZ

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	108.922	C1	C2	H7	110.449
C1	C2	H8	110.449	C2	C1	H4	110.210
C2	C1	H5	110.978	C2	C1	H6	110.978
C2	S3	H9	97.509	S3	C2	H7	109.189
S3	C2	H8	109.189	H4	C1	H5	108.205
H4	C1	H6	108.205	H5	C1	H6	108.166
H7	C2	H8	108.618

	hartrees
Energy at 0K	-477.311780
Energy at 298.15K
HF Energy	-476.808054
Nuclear repulsion energy	107.956685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3229	26.21
2	A	3208	3208	8.32
3	A	3200	3200	22.46
4	A	3166	3166	12.03
5	A	3130	3130	22.79
6	A	2816	2816	3.27
7	A	1559	1559	2.52
8	A	1552	1552	8.85
9	A	1540	1540	1.27
10	A	1473	1473	3.34
11	A	1372	1372	18.40
12	A	1337	1337	2.07
13	A	1173	1173	7.52
14	A	1115	1115	0.21
15	A	1033	1033	4.60
16	A	913	913	5.94
17	A	765	765	1.28
18	A	707	707	2.54
19	A	342	342	1.41
20	A	267	267	1.67
21	A	217	217	14.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.628	-0.348	-0.052
C2	0.489	0.642	0.089
S3	-1.154	-0.100	-0.079
H4	2.584	0.159	0.024
H5	1.586	-1.100	0.728
H6	1.582	-0.856	-1.007
H7	0.544	1.170	1.032
H8	0.531	1.386	-0.697
H9	-1.072	-0.916	0.966

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5155	2.7928	1.0850	1.0839	1.0826	2.1574	2.1512	2.9404
C2	1.5155		1.8106	2.1503	2.1551	2.1535	1.0818	1.0831	2.3732
S3	2.7928	1.8106		3.7479	3.0259	2.9856	2.3938	2.3296	1.3286
H4	1.0850	2.1503	3.7479		1.7542	1.7602	2.4892	2.4978	3.9250
H5	1.0839	2.1551	3.0259	1.7542		1.7523	2.5161	3.0534	2.6744
H6	1.0826	2.1535	2.9856	1.7602	1.7523		3.0556	2.4950	3.3071
H7	2.1574	1.0818	2.3938	2.4892	2.5161	3.0556		1.7418	2.6395
H8	2.1512	1.0831	2.3296	2.4978	3.0534	2.4950	1.7418		3.2606
H9	2.9404	2.3732	1.3286	3.9250	2.6744	3.3071	2.6395	3.2606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.915	C1	C2	H7	111.225
C1	C2	H8	110.645	C2	C1	H4	110.461
C2	C1	H5	110.912	C2	C1	H6	110.860
C2	S3	H9	97.030	S3	C2	H7	109.101
S3	C2	H8	104.405	H4	C1	H5	107.957
H4	C1	H6	108.590	H5	C1	H6	107.960
H7	C2	H8	107.135

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CID/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)