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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	-477.397281
Energy at 298.15K	-477.403566
HF Energy	-476.806110
Nuclear repulsion energy	107.530268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3010	23.30
2	A'	3084	2968	17.24
3	A'	3052	2937	18.48
4	A'	2723	2621	3.76
5	A'	1527	1469	2.08
6	A'	1518	1461	2.66
7	A'	1436	1382	2.53
8	A'	1323	1273	28.60
9	A'	1131	1088	1.17
10	A'	1013	975	2.28
11	A'	876	843	1.13
12	A'	695	669	1.02
13	A'	307	295	1.74
14	A"	3143	3025	20.51
15	A"	3119	3002	2.75
16	A"	1518	1461	7.88
17	A"	1288	1240	0.25
18	A"	1063	1023	0.42
19	A"	800	770	2.42
20	A"	255	246	1.04
21	A"	181	174	12.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.680	0.000
C2	0.000	0.831	0.000
S3	-0.756	-0.832	0.000
H4	1.987	1.664	0.000
H5	1.853	0.137	0.884
H6	1.853	0.137	-0.884
H7	-0.330	1.371	0.886
H8	-0.330	1.371	-0.886
H9	-2.033	-0.426	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5232	2.7287	1.0909	1.0908	1.0908	2.1612	2.1612	3.7174
C2	1.5232		1.8271	2.1542	2.1675	2.1675	1.0889	1.0889	2.3908
S3	2.7287	1.8271		3.7084	2.9206	2.9206	2.4129	2.4129	1.3405
H4	1.0909	2.1542	3.7084		1.7689	1.7689	2.4979	2.4979	4.5311
H5	1.0908	2.1675	2.9206	1.7689		1.7684	2.5082	3.0699	4.0257
H6	1.0908	2.1675	2.9206	1.7689	1.7684		3.0699	2.5082	4.0257
H7	2.1612	1.0889	2.4129	2.4979	2.5082	3.0699		1.7718	2.6300
H8	2.1612	1.0889	2.4129	2.4979	3.0699	2.5082	1.7718		2.6300
H9	3.7174	2.3908	1.3405	4.5311	4.0257	4.0257	2.6300	2.6300

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: QCISD/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	108.728	C1	C2	H7	110.560
C1	C2	H8	110.560	C2	C1	H4	109.884
C2	C1	H5	110.944	C2	C1	H6	110.944
C2	S3	H9	96.808	S3	C2	H7	109.034
S3	C2	H8	109.034	H4	C1	H5	108.342
H4	C1	H6	108.342	H5	C1	H6	108.301
H7	C2	H8	108.895

	hartrees
Energy at 0K	-477.397949
Energy at 298.15K	-477.404287
HF Energy	-476.806603
Nuclear repulsion energy	107.254406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3025	23.53
2	A	3123	3005	5.67
3	A	3114	2997	24.27
4	A	3083	2967	10.91
5	A	3046	2932	23.03
6	A	2716	2614	3.36
7	A	1521	1464	2.21
8	A	1515	1458	8.64
9	A	1504	1447	1.08
10	A	1435	1381	3.16
11	A	1330	1280	18.55
12	A	1301	1252	1.95
13	A	1139	1096	6.28
14	A	1087	1046	0.29
15	A	1007	969	4.71
16	A	886	853	5.04
17	A	746	718	1.16
18	A	680	654	2.64
19	A	332	319	1.01
20	A	259	250	0.95
21	A	207	199	12.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.634	-0.353	-0.053
C2	0.497	0.649	0.090
S3	-1.161	-0.100	-0.080
H4	2.600	0.153	0.026
H5	1.584	-1.110	0.731
H6	1.584	-0.860	-1.016
H7	0.547	1.175	1.042
H8	0.537	1.398	-0.701
H9	-1.067	-0.923	0.975

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5215	2.8063	1.0926	1.0912	1.0899	2.1708	2.1651	2.9458
C2	1.5215		1.8272	2.1609	2.1646	2.1632	1.0889	1.0903	2.3876
S3	2.8063	1.8272		3.7703	3.0350	2.9975	2.4087	2.3485	1.3410
H4	1.0926	2.1609	3.7703		1.7674	1.7731	2.5077	2.5161	3.9373
H5	1.0912	2.1646	3.0350	1.7674		1.7647	2.5285	3.0721	2.6689
H6	1.0899	2.1632	2.9975	1.7731	1.7647		3.0741	2.5088	3.3157
H7	2.1708	1.0889	2.4087	2.5077	2.5285	3.0741		1.7570	2.6480
H8	2.1651	1.0903	2.3485	2.5161	3.0721	2.5088	1.7570		3.2820
H9	2.9458	2.3876	1.3410	3.9373	2.6689	3.3157	2.6480	3.2820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.549	C1	C2	H7	111.449
C1	C2	H8	110.900	C2	C1	H4	110.428
C2	C1	H5	110.811	C2	C1	H6	110.777
C2	S3	H9	96.603	S3	C2	H7	108.725
S3	C2	H8	104.357	H4	C1	H5	108.057
H4	C1	H6	108.662	H5	C1	H6	108.012
H7	C2	H8	107.462

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)