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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	-477.180004
Energy at 298.15K
HF Energy	-476.763388
Nuclear repulsion energy	107.093687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	2965	23.35
2	A'	3157	2910	23.74
3	A'	3130	2886	22.52
4	A'	2808	2589	10.06
5	A'	1537	1416	1.47
6	A'	1529	1410	2.12
7	A'	1453	1340	2.24
8	A'	1348	1242	36.32
9	A'	1153	1063	1.81
10	A'	1037	956	2.25
11	A'	899	828	1.81
12	A'	711	656	1.15
13	A'	315	290	2.06
14	A"	3227	2975	34.15
15	A"	3205	2955	0.25
16	A"	1526	1406	6.85
17	A"	1306	1204	0.63
18	A"	1078	994	0.36
19	A"	811	747	2.38
20	A"	269	248	1.32
21	A"	190	175	18.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.692	0.000
C2	0.000	0.829	0.000
S3	-0.758	-0.840	0.000
H4	1.989	1.686	0.000
H5	1.866	0.149	0.890
H6	1.866	0.149	-0.890
H7	-0.334	1.378	0.890
H8	-0.334	1.378	-0.890
H9	-2.041	-0.437	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5262	2.7455	1.0986	1.0985	1.0985	2.1676	2.1676	3.7357
C2	1.5262		1.8332	2.1658	2.1763	2.1763	1.0973	1.0973	2.4019
S3	2.7455	1.8332		3.7318	2.9420	2.9420	2.4267	2.4267	1.3443
H4	1.0986	2.1658	3.7318		1.7799	1.7799	2.5068	2.5068	4.5551
H5	1.0985	2.1763	2.9420	1.7799		1.7796	2.5197	3.0848	4.0495
H6	1.0985	2.1763	2.9420	1.7799	1.7796		3.0848	2.5197	4.0495
H7	2.1676	1.0973	2.4267	2.5068	2.5197	3.0848		1.7797	2.6457
H8	2.1676	1.0973	2.4267	2.5068	3.0848	2.5197	1.7797		2.6457
H9	3.7357	2.4019	1.3443	4.5551	4.0495	4.0495	2.6457	2.6457

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CISD/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	109.280	C1	C2	H7	110.358
C1	C2	H8	110.358	C2	C1	H4	110.145
C2	C1	H5	110.982	C2	C1	H6	110.982
C2	S3	H9	97.007	S3	C2	H7	109.220
S3	C2	H8	109.220	H4	C1	H5	108.219
H4	C1	H6	108.219	H5	C1	H6	108.195
H7	C2	H8	108.381

	hartrees
Energy at 0K	-477.180948
Energy at 298.15K
HF Energy	-476.764127
Nuclear repulsion energy	106.860293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	2976	30.02
2	A	3209	2958	13.95
3	A	3201	2950	17.32
4	A	3158	2911	18.15
5	A	3124	2880	26.01
6	A	2801	2582	9.36
7	A	1530	1411	2.02
8	A	1524	1405	7.92
9	A	1515	1396	0.68
10	A	1452	1339	1.73
11	A	1353	1247	22.95
12	A	1318	1215	2.36
13	A	1160	1069	7.31
14	A	1108	1021	0.49
15	A	1028	948	4.67
16	A	900	830	6.05
17	A	758	699	1.29
18	A	697	642	3.40
19	A	341	314	1.66
20	A	277	255	2.23
21	A	224	207	16.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.641	-0.352	-0.052
C2	0.497	0.645	0.090
S3	-1.165	-0.101	-0.081
H4	2.610	0.164	0.021
H5	1.601	-1.112	0.740
H6	1.592	-0.868	-1.020
H7	0.554	1.181	1.046
H8	0.540	1.401	-0.707
H9	-1.084	-0.906	0.994

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5248	2.8176	1.1000	1.0991	1.0976	2.1770	2.1708	2.9714
C2	1.5248		1.8297	2.1689	2.1755	2.1729	1.0975	1.0983	2.3922
S3	2.8176	1.8297		3.7859	3.0579	3.0117	2.4225	2.3568	1.3452
H4	1.1000	2.1689	3.7859		1.7782	1.7848	2.5128	2.5190	3.9671
H5	1.0991	2.1755	3.0579	1.7782		1.7769	2.5399	3.0878	2.7055
H6	1.0976	2.1729	3.0117	1.7848	1.7769		3.0895	2.5206	3.3492
H7	2.1770	1.0975	2.4225	2.5128	2.5399	3.0895		1.7659	2.6536
H8	2.1708	1.0983	2.3568	2.5190	3.0878	2.5206	1.7659		3.2939
H9	2.9714	2.3922	1.3452	3.9671	2.7055	3.3492	2.6536	3.2939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.965	C1	C2	H7	111.197
C1	C2	H8	110.646	C2	C1	H4	110.394
C2	C1	H5	110.977	C2	C1	H6	110.861
C2	S3	H9	96.596	S3	C2	H7	109.135
S3	C2	H8	104.415	H4	C1	H5	107.916
H4	C1	H6	108.614	H5	C1	H6	107.976
H7	C2	H8	107.065

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CISD/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)