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	hartrees
Energy at 0K	-477.308473
Energy at 298.15K
HF Energy	-476.807200
Nuclear repulsion energy	108.210968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3214	24.18
2	A'	3169	3169	18.64
3	A'	3136	3136	18.73
4	A'	2822	2822	3.49
5	A'	1564	1564	2.06
6	A'	1554	1554	2.91
7	A'	1474	1474	3.08
8	A'	1364	1364	29.08
9	A'	1162	1162	1.80
10	A'	1040	1040	2.23
11	A'	907	907	1.42
12	A'	722	722	0.85
13	A'	315	315	1.80
14	A"	3229	3229	24.93
15	A"	3205	3205	2.06
16	A"	1554	1554	8.05
17	A"	1323	1323	0.42
18	A"	1092	1092	0.41
19	A"	819	819	2.48
20	A"	262	262	1.76
21	A"	189	189	15.31

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	1.651	0.000
H5	1.847	0.137	0.878
H6	1.847	0.137	-0.878
H7	-0.326	1.365	0.878
H8	-0.326	1.365	-0.878
H9	-2.023	-0.437	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5175	2.7170	1.0836	1.0837	1.0837	2.1492	2.1492	3.7042
C2	1.5175		1.8148	2.1478	2.1574	2.1574	1.0815	1.0815	2.3840
S3	2.7170	1.8148		3.6911	2.9087	2.9087	2.3987	2.3987	1.3274
H4	1.0836	2.1478	3.6911		1.7557	1.7557	2.4869	2.4869	4.5169
H5	1.0837	2.1574	2.9087	1.7557		1.7553	2.4961	3.0519	4.0092
H6	1.0837	2.1574	2.9087	1.7557	1.7553		3.0519	2.4961	4.0092
H7	2.1492	1.0815	2.3987	2.4869	2.4961	3.0519		1.7568	2.6258
H8	2.1492	1.0815	2.3987	2.4869	3.0519	2.4961	1.7568		2.6258
H9	3.7042	2.3840	1.3274	4.5169	4.0092	4.0092	2.6258	2.6258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.920	C1	C2	H7	110.443
C1	C2	H8	110.443	C2	C1	H4	110.214
C2	C1	H5	110.971	C2	C1	H6	110.971
C2	S3	H9	97.489	S3	C2	H7	109.194
S3	C2	H8	109.194	H4	C1	H5	108.210
H4	C1	H6	108.210	H5	C1	H6	108.166
H7	C2	H8	108.622

All results from a given calculation for CH₃CH₂SH (ethanethiol)

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

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)