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	hartrees
Energy at 0K	-477.285390
Energy at 298.15K
HF Energy	-476.770003
Nuclear repulsion energy	106.636491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3125	26.32
2	A'	3076	3076	21.01
3	A'	3044	3044	21.02
4	A'	2714	2714	6.08
5	A'	1495	1495	1.50
6	A'	1482	1482	2.44
7	A'	1411	1411	2.57
8	A'	1304	1304	31.00
9	A'	1119	1119	1.11
10	A'	1006	1006	2.34
11	A'	865	865	1.16
12	A'	683	683	1.29
13	A'	307	307	1.79
14	A"	3140	3140	25.83
15	A"	3118	3118	2.72
16	A"	1489	1489	7.26
17	A"	1267	1267	0.26
18	A"	1047	1047	0.54
19	A"	787	787	2.08
20	A"	253	253	0.77
21	A"	165	165	13.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.525	0.690	0.000
C2	0.000	0.840	0.000
S3	-0.761	-0.842	0.000
H4	2.003	1.683	0.000
H5	1.867	0.143	0.893
H6	1.867	0.143	-0.893
H7	-0.334	1.384	0.895
H8	-0.334	1.384	-0.895
H9	-2.051	-0.440	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5325	2.7521	1.1020	1.1019	1.1019	2.1770	2.1770	3.7509
C2	1.5325		1.8457	2.1738	2.1837	2.1837	1.1000	1.1000	2.4176
S3	2.7521	1.8457		3.7440	2.9447	2.9447	2.4373	2.4373	1.3522
H4	1.1020	2.1738	3.7440		1.7858	1.7858	2.5208	2.5208	4.5769
H5	1.1019	2.1837	2.9447	1.7858		1.7859	2.5268	3.0957	4.0608
H6	1.1019	2.1837	2.9447	1.7858	1.7859		3.0957	2.5268	4.0608
H7	2.1770	1.1000	2.4373	2.5208	2.5268	3.0957		1.7910	2.6605
H8	2.1770	1.1000	2.4373	2.5208	3.0957	2.5268	1.7910		2.6605
H9	3.7509	2.4176	1.3522	4.5769	4.0608	4.0608	2.6605	2.6605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.749	C1	C2	H7	110.502
C1	C2	H8	110.502	C2	C1	H4	110.134
C2	C1	H5	110.919	C2	C1	H6	110.919
C2	S3	H9	97.014	S3	C2	H7	109.029
S3	C2	H8	109.029	H4	C1	H5	108.252
H4	C1	H6	108.252	H5	C1	H6	108.272
H7	C2	H8	108.999

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD=FULL/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=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)