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	hartrees
Energy at 0K	-477.385945
Energy at 298.15K
HF Energy	-476.807012
Nuclear repulsion energy	107.731292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	2995	22.01
2	A'	3097	2949	18.76
3	A'	3067	2920	17.82
4	A'	2743	2612	3.98
5	A'	1526	1453	1.94
6	A'	1515	1442	2.66
7	A'	1433	1365	3.01
8	A'	1326	1262	27.60
9	A'	1132	1078	1.54
10	A'	1015	967	2.12
11	A'	880	838	1.21
12	A'	703	669	0.61
13	A'	307	293	1.67
14	A"	3159	3008	24.62
15	A"	3136	2986	1.11
16	A"	1516	1444	7.76
17	A"	1289	1227	0.44
18	A"	1063	1012	0.43
19	A"	799	761	2.38
20	A"	256	244	1.48
21	A"	183	174	14.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.676	0.000
C2	0.000	0.830	0.000
S3	-0.757	-0.829	0.000
H4	1.994	1.655	0.000
H5	1.852	0.133	0.882
H6	1.852	0.133	-0.882
H7	-0.327	1.373	0.884
H8	-0.327	1.373	-0.884
H9	-2.031	-0.431	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5233	2.7259	1.0895	1.0896	1.0896	2.1592	2.1592	3.7156
C2	1.5233		1.8236	2.1583	2.1663	2.1663	1.0876	1.0876	2.3907
S3	2.7259	1.8236		3.7068	2.9166	2.9166	2.4115	2.4115	1.3354
H4	1.0895	2.1583	3.7068		1.7655	1.7655	2.5000	2.5000	4.5339
H5	1.0896	2.1663	2.9166	1.7655		1.7648	2.5071	3.0666	4.0214
H6	1.0896	2.1663	2.9166	1.7655	1.7648		3.0666	2.5071	4.0214
H7	2.1592	1.0876	2.4115	2.5000	2.5071	3.0666		1.7672	2.6340
H8	2.1592	1.0876	2.4115	2.5000	3.0666	2.5071	1.7672		2.6340
H9	3.7156	2.3907	1.3354	4.5339	4.0214	4.0214	2.6340	2.6340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.735	C1	C2	H7	110.469
C1	C2	H8	110.469	C2	C1	H4	110.284
C2	C1	H5	110.914	C2	C1	H6	110.914
C2	S3	H9	97.155	S3	C2	H7	109.240
S3	C2	H8	109.240	H4	C1	H5	108.233
H4	C1	H6	108.233	H5	C1	H6	108.165
H7	C2	H8	108.666

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/cc-pV(T+d)Z

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)