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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	-477.312791
Energy at 298.15K
HF Energy	-476.807516
Nuclear repulsion energy	108.204965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3211	3211	24.92
2	A'	3165	3165	18.77
3	A'	3133	3133	18.96
4	A'	2820	2820	3.80
5	A'	1564	1564	2.00
6	A'	1554	1554	2.92
7	A'	1473	1473	3.03
8	A'	1362	1362	29.31
9	A'	1161	1161	1.81
10	A'	1038	1038	2.24
11	A'	905	905	1.43
12	A'	720	720	0.90
13	A'	315	315	1.81
14	A"	3226	3226	25.15
15	A"	3202	3202	2.29
16	A"	1554	1554	8.06
17	A"	1322	1322	0.38
18	A"	1090	1090	0.40
19	A"	818	818	2.47
20	A"	261	261	1.73
21	A"	188	188	15.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.676	0.000
C2	0.000	0.825	0.000
S3	-0.754	-0.826	0.000
H4	1.982	1.652	0.000
H5	1.847	0.137	0.878
H6	1.847	0.137	-0.878
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		1.5172	2.7169	1.0837	1.0837	1.0837	2.1492	2.1492	3.7047
C2	1.5172		1.8150	2.1476	2.1572	2.1572	1.0816	1.0816	2.3848
S3	2.7169	1.8150		3.6911	2.9087	2.9087	2.3988	2.3988	1.3281
H4	1.0837	2.1476	3.6911		1.7558	1.7558	2.4869	2.4869	4.5175
H5	1.0837	2.1572	2.9087	1.7558		1.7554	2.4962	3.0521	4.0098
H6	1.0837	2.1572	2.9087	1.7558	1.7554		3.0521	2.4962	4.0098
H7	2.1492	1.0816	2.3988	2.4869	2.4962	3.0521		1.7570	2.6263
H8	2.1492	1.0816	2.3988	2.4869	3.0521	2.4962	1.7570		2.6263
H9	3.7047	2.3848	1.3281	4.5175	4.0098	4.0098	2.6263	2.6263

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CISD/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	108.916	C1	C2	H7	110.458
C1	C2	H8	110.458	C2	C1	H4	110.205
C2	C1	H5	110.976	C2	C1	H6	110.976
C2	S3	H9	97.502	S3	C2	H7	109.181
S3	C2	H8	109.181	H4	C1	H5	108.208
H4	C1	H6	108.208	H5	C1	H6	108.169
H7	C2	H8	108.624

	hartrees
Energy at 0K	-477.313469
Energy at 298.15K
HF Energy	-476.808057
Nuclear repulsion energy	107.930008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3224	27.08
2	A	3204	3204	8.48
3	A	3195	3195	23.30
4	A	3162	3162	12.10
5	A	3127	3127	23.31
6	A	2813	2813	3.48
7	A	1558	1558	2.45
8	A	1552	1552	8.74
9	A	1539	1539	1.23
10	A	1472	1472	3.24
11	A	1371	1371	18.61
12	A	1336	1336	2.08
13	A	1172	1172	7.53
14	A	1114	1114	0.21
15	A	1032	1032	4.61
16	A	912	912	5.90
17	A	764	764	1.26
18	A	705	705	2.60
19	A	341	341	1.42
20	A	266	266	1.67
21	A	217	217	13.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.628	-0.348	-0.052
C2	0.490	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	-1.008
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		1.5158	2.7934	1.0853	1.0842	1.0829	2.1578	2.1517	2.9408
C2	1.5158		1.8112	2.1507	2.1555	2.1539	1.0820	1.0834	2.3738
S3	2.7934	1.8112		3.7488	3.0265	2.9863	2.3944	2.3302	1.3289
H4	1.0853	2.1507	3.7488		1.7547	1.7607	2.4898	2.4985	3.9256
H5	1.0842	2.1555	3.0265	1.7547		1.7528	2.5165	3.0541	2.6746
H6	1.0829	2.1539	2.9863	1.7607	1.7528		3.0563	2.4956	3.3077
H7	2.1578	1.0820	2.3944	2.4898	2.5165	3.0563		1.7424	2.6400
H8	2.1517	1.0834	2.3302	2.4985	3.0541	2.4956	1.7424		3.2613
H9	2.9408	2.3738	1.3289	3.9256	2.6746	3.3077	2.6400	3.2613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.907	C1	C2	H7	111.227
C1	C2	H8	110.655	C2	C1	H4	110.455
C2	C1	H5	110.909	C2	C1	H6	110.860
C2	S3	H9	97.022	S3	C2	H7	109.089
S3	C2	H8	104.399	H4	C1	H5	107.959
H4	C1	H6	108.593	H5	C1	H6	107.963
H7	C2	H8	107.149

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CISD/cc-pCVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)