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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	-477.826575
Energy at 298.15K
HF Energy	-477.645772
Nuclear repulsion energy	107.233211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3138	29.26
2	A'	3089	3089	26.19
3	A'	3067	3067	22.43
4	A'	2652	2652	15.86
5	A'	1539	1539	3.06
6	A'	1523	1523	3.33
7	A'	1448	1448	5.57
8	A'	1343	1343	48.50
9	A'	1134	1134	2.60
10	A'	1012	1012	3.11
11	A'	876	876	2.37
12	A'	682	682	1.44
13	A'	309	309	2.37
14	A"	3153	3153	37.07
15	A"	3130	3130	0.12
16	A"	1530	1530	10.81
17	A"	1299	1299	1.60
18	A"	1077	1077	2.40
19	A"	808	808	6.20
20	A"	265	265	1.06
21	A"	171	171	23.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.692	0.000
C2	0.000	0.832	0.000
S3	-0.757	-0.840	0.000
H4	1.985	1.679	0.000
H5	1.865	0.155	0.884
H6	1.865	0.155	-0.884
H7	-0.331	1.375	0.885
H8	-0.331	1.375	-0.885
H9	-2.042	-0.437	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5234	2.7424	1.0917	1.0912	1.0912	2.1599	2.1599	3.7343
C2	1.5234		1.8357	2.1583	2.1717	2.1717	1.0899	1.0899	2.4044
S3	2.7424	1.8357		3.7237	2.9402	2.9402	2.4232	2.4232	1.3473
H4	1.0917	2.1583	3.7237		1.7656	1.7656	2.4984	2.4984	4.5494
H5	1.0912	2.1717	2.9402	1.7656		1.7671	2.5121	3.0723	4.0493
H6	1.0912	2.1717	2.9402	1.7656	1.7671		3.0723	2.5121	4.0493
H7	2.1599	1.0899	2.4232	2.4984	2.5121	3.0723		1.7703	2.6445
H8	2.1599	1.0899	2.4232	2.4984	3.0723	2.5121	1.7703		2.6445
H9	3.7343	2.4044	1.3473	4.5494	4.0493	4.0493	2.6445	2.6445

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP=FULL/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	109.099	C1	C2	H7	110.379
C1	C2	H8	110.379	C2	C1	H4	110.143
C2	C1	H5	111.251	C2	C1	H6	111.251
C2	S3	H9	96.921	S3	C2	H7	109.173
S3	C2	H8	109.173	H4	C1	H5	107.964
H4	C1	H6	107.964	H5	C1	H6	108.142
H7	C2	H8	108.613

	hartrees
Energy at 0K	-477.827432
Energy at 298.15K	-477.833787
HF Energy	-477.646484
Nuclear repulsion energy	106.981196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3154	34.88
2	A	3133	3133	10.53
3	A	3123	3123	27.60
4	A	3091	3091	16.30
5	A	3058	3058	29.04
6	A	2650	2650	14.83
7	A	1533	1533	4.21
8	A	1526	1526	11.43
9	A	1511	1511	1.85
10	A	1445	1445	4.92
11	A	1346	1346	22.71
12	A	1311	1311	4.70
13	A	1150	1150	13.68
14	A	1090	1090	0.43
15	A	1003	1003	7.41
16	A	891	891	8.53
17	A	752	752	2.66
18	A	668	668	4.25
19	A	333	333	1.50
20	A	273	273	1.56
21	A	217	217	20.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.351	-0.053
C2	0.498	0.645	0.090
S3	-1.166	-0.101	-0.081
H4	2.605	0.160	0.014
H5	1.609	-1.105	0.736
H6	1.590	-0.868	-1.011
H7	0.553	1.178	1.040
H8	0.540	1.395	-0.701
H9	-1.079	-0.911	0.993

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5224	2.8178	1.0933	1.0919	1.0903	2.1713	2.1636	2.9672
C2	1.5224		1.8318	2.1627	2.1711	2.1670	1.0901	1.0909	2.3927
S3	2.8178	1.8318		3.7809	3.0618	3.0085	2.4176	2.3517	1.3478
H4	1.0933	2.1627	3.7809		1.7650	1.7715	2.5096	2.5100	3.9595
H5	1.0919	2.1711	3.0618	1.7650		1.7634	2.5338	3.0756	2.7072
H6	1.0903	2.1670	3.0085	1.7715	1.7634		3.0772	2.5143	3.3383
H7	2.1713	1.0901	2.4176	2.5096	2.5338	3.0772		1.7543	2.6512
H8	2.1636	1.0909	2.3517	2.5100	3.0756	2.5143	1.7543		3.2873
H9	2.9672	2.3927	1.3478	3.9595	2.7072	3.3383	2.6512	3.2873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.983	C1	C2	H7	111.358
C1	C2	H8	110.690	C2	C1	H4	110.476
C2	C1	H5	111.235	C2	C1	H6	110.995
C2	S3	H9	96.427	S3	C2	H7	109.007
S3	C2	H8	104.264	H4	C1	H5	107.747
H4	C1	H6	108.438	H5	C1	H6	107.825
H7	C2	H8	107.100

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)