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	hartrees
Energy at 0K	-477.271464
Energy at 298.15K
HF Energy	-476.769866
Nuclear repulsion energy	106.498710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3119	26.79
2	A'	3072	3072	20.88
3	A'	3039	3039	21.17
4	A'	2705	2705	6.03
5	A'	1494	1494	1.46
6	A'	1480	1480	2.41
7	A'	1408	1408	2.43
8	A'	1304	1304	31.41
9	A'	1117	1117	1.09
10	A'	1005	1005	2.40
11	A'	863	863	1.17
12	A'	681	681	1.36
13	A'	306	306	1.80
14	A"	3135	3135	26.21
15	A"	3112	3112	2.80
16	A"	1486	1486	7.16
17	A"	1265	1265	0.25
18	A"	1048	1048	0.54
19	A"	786	786	2.05
20	A"	251	251	0.71
21	A"	166	166	13.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.527	0.694	0.000
C2	0.000	0.840	0.000
S3	-0.761	-0.844	0.000
H4	2.003	1.689	0.000
H5	1.871	0.147	0.894
H6	1.871	0.147	-0.894
H7	-0.336	1.384	0.896
H8	-0.336	1.384	-0.896
H9	-2.053	-0.440	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5340	2.7574	1.1030	1.1028	1.1028	2.1792	2.1792	3.7555
C2	1.5340		1.8482	2.1753	2.1859	2.1859	1.1009	1.1009	2.4192
S3	2.7574	1.8482		3.7494	2.9510	2.9510	2.4395	2.4395	1.3539
H4	1.1030	2.1753	3.7494		1.7874	1.7874	2.5225	2.5225	4.5806
H5	1.1028	2.1859	2.9510	1.7874		1.7876	2.5296	3.0987	4.0669
H6	1.1028	2.1859	2.9510	1.7874	1.7876		3.0987	2.5296	4.0669
H7	2.1792	1.1009	2.4395	2.5225	2.5296	3.0987		1.7921	2.6608
H8	2.1792	1.1009	2.4395	2.5225	3.0987	2.5296	1.7921		2.6608
H9	3.7555	2.4192	1.3539	4.5806	4.0669	4.0669	2.6608	2.6608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.871	C1	C2	H7	110.517
C1	C2	H8	110.517	C2	C1	H4	110.087
C2	C1	H5	110.934	C2	C1	H6	110.934
C2	S3	H9	96.928	S3	C2	H7	108.973
S3	C2	H8	108.973	H4	C1	H5	108.256
H4	C1	H6	108.256	H5	C1	H6	108.281
H7	C2	H8	108.957

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD/daug-cc-pVDZ

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: CCSD/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)