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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	-477.354459
Energy at 298.15K	-477.360752
HF Energy	-476.806125
Nuclear repulsion energy	107.874419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3014	14.98
2	A'	3101	2955	16.94
3	A'	3072	2928	15.76
4	A'	2762	2632	1.05
5	A'	1522	1450	2.50
6	A'	1509	1438	2.89
7	A'	1420	1353	3.28
8	A'	1305	1244	27.43
9	A'	1124	1072	1.20
10	A'	1013	965	2.72
11	A'	866	825	0.94
12	A'	703	669	0.88
13	A'	306	291	1.84
14	A"	3173	3024	14.84
15	A"	3151	3003	0.49
16	A"	1513	1442	9.05
17	A"	1279	1219	0.34
18	A"	1057	1008	0.52
19	A"	798	760	2.89
20	A"	262	249	1.30
21	A"	185	176	13.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.668	0.000
C2	0.000	0.832	0.000
S3	-0.753	-0.827	0.000
H4	1.988	1.648	0.000
H5	1.842	0.124	0.883
H6	1.842	0.124	-0.883
H7	-0.327	1.372	0.886
H8	-0.327	1.372	-0.886
H9	-2.027	-0.416	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5192	2.7127	1.0893	1.0893	1.0893	2.1580	2.1580	3.6995
C2	1.5192		1.8215	2.1485	2.1619	2.1619	1.0882	1.0882	2.3801
S3	2.7127	1.8215		3.6924	2.9013	2.9013	2.4083	2.4083	1.3377
H4	1.0893	2.1485	3.6924		1.7673	1.7673	2.4940	2.4940	4.5137
H5	1.0893	2.1619	2.9013	1.7673		1.7665	2.5024	3.0649	4.0044
H6	1.0893	2.1619	2.9013	1.7673	1.7665		3.0649	2.5024	4.0044
H7	2.1580	1.0882	2.4083	2.4940	2.5024	3.0649		1.7727	2.6212
H8	2.1580	1.0882	2.4083	2.4940	3.0649	2.5024	1.7727		2.6212
H9	3.6995	2.3801	1.3377	4.5137	4.0044	4.0044	2.6212	2.6212

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/aug-cc-pVTZ

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	108.245	C1	C2	H7	110.634
C1	C2	H8	110.634	C2	C1	H4	109.803
C2	C1	H5	110.874	C2	C1	H6	110.874
C2	S3	H9	96.568	S3	C2	H7	109.107
S3	C2	H8	109.107	H4	C1	H5	108.429
H4	C1	H6	108.429	H5	C1	H6	108.358
H7	C2	H8	109.080

	hartrees
Energy at 0K	-477.355159
Energy at 298.15K	-477.361505
HF Energy	-476.806601
Nuclear repulsion energy	107.580048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3024	15.96
2	A	3154	3005	12.02
3	A	3146	2998	9.14
4	A	3098	2952	11.35
5	A	3066	2922	19.58
6	A	2756	2626	0.91
7	A	1516	1445	2.47
8	A	1511	1439	9.88
9	A	1494	1424	1.39
10	A	1418	1352	4.05
11	A	1314	1252	17.47
12	A	1293	1232	2.53
13	A	1131	1078	6.00
14	A	1083	1032	0.46
15	A	1005	958	5.50
16	A	881	839	5.37
17	A	747	712	1.50
18	A	685	653	2.47
19	A	332	316	1.10
20	A	266	253	0.97
21	A	209	199	12.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.627	-0.352	-0.053
C2	0.494	0.649	0.089
S3	-1.156	-0.101	-0.079
H4	2.593	0.150	0.019
H5	1.576	-1.105	0.733
H6	1.568	-0.863	-1.013
H7	0.547	1.179	1.039
H8	0.532	1.395	-0.704
H9	-1.046	-0.927	0.968

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5185	2.7942	1.0910	1.0897	1.0884	2.1691	2.1625	2.9181
C2	1.5185		1.8207	2.1579	2.1591	2.1577	1.0884	1.0897	2.3727
S3	2.7942	1.8207		3.7582	3.0219	2.9791	2.4054	2.3406	1.3380
H4	1.0910	2.1579	3.7582		1.7657	1.7719	2.5071	2.5141	3.9112
H5	1.0897	2.1591	3.0219	1.7657		1.7624	2.5242	3.0671	2.6383
H6	1.0884	2.1577	2.9791	1.7719	1.7624		3.0698	2.5039	3.2801
H7	2.1691	1.0884	2.4054	2.5071	2.5242	3.0698		1.7561	2.6418
H8	2.1625	1.0897	2.3406	2.5141	3.0671	2.5039	1.7561		3.2678
H9	2.9181	2.3727	1.3380	3.9112	2.6383	3.2801	2.6418	3.2678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.294	C1	C2	H7	111.564
C1	C2	H8	110.944	C2	C1	H4	110.504
C2	C1	H5	110.679	C2	C1	H6	110.636
C2	S3	H9	96.177	S3	C2	H7	108.940
S3	C2	H8	104.233	H4	C1	H5	108.130
H4	C1	H6	108.782	H5	C1	H6	108.025
H7	C2	H8	107.467

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)