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	hartrees
Energy at 0K	-477.338094
Energy at 298.15K
HF Energy	-476.757450
Nuclear repulsion energy	107.835974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3213	3213	14.13
2	A'	3157	3157	14.59
3	A'	3128	3128	12.62
4	A'	2783	2783	2.66
5	A'	1553	1553	2.06
6	A'	1537	1537	2.89
7	A'	1456	1456	3.11
8	A'	1339	1339	32.21
9	A'	1146	1146	1.96
10	A'	1030	1030	2.50
11	A'	889	889	1.72
12	A'	714	714	0.70
13	A'	311	311	2.00
14	A"	3225	3225	16.32
15	A"	3204	3204	0.04
16	A"	1545	1545	7.24
17	A"	1308	1308	0.58
18	A"	1077	1077	0.22
19	A"	809	809	3.37
20	A"	262	262	1.63
21	A"	191	191	17.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.675	0.000
C2	0.000	0.828	0.000
S3	-0.756	-0.828	0.000
H4	1.989	1.655	0.000
H5	1.852	0.134	0.882
H6	1.852	0.134	-0.882
H7	-0.326	1.372	0.882
H8	-0.326	1.372	-0.882
H9	-2.031	-0.430	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5225	2.7236	1.0884	1.0883	1.0883	2.1568	2.1568	3.7137
C2	1.5225		1.8206	2.1544	2.1654	2.1654	1.0866	1.0866	2.3885
S3	2.7236	1.8206		3.7019	2.9163	2.9163	2.4094	2.4094	1.3354
H4	1.0884	2.1544	3.7019		1.7635	1.7635	2.4937	2.4937	4.5283
H5	1.0883	2.1654	2.9163	1.7635		1.7633	2.5052	3.0639	4.0211
H6	1.0883	2.1654	2.9163	1.7635	1.7633		3.0639	2.5052	4.0211
H7	2.1568	1.0866	2.4094	2.4937	2.5052	3.0639		1.7646	2.6327
H8	2.1568	1.0866	2.4094	2.4937	3.0639	2.5052	1.7646		2.6327
H9	3.7137	2.3885	1.3354	4.5283	4.0211	4.0211	2.6327	2.6327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.790	C1	C2	H7	110.395
C1	C2	H8	110.395	C2	C1	H4	110.100
C2	C1	H5	110.985	C2	C1	H6	110.985
C2	S3	H9	97.169	S3	C2	H7	109.333
S3	C2	H8	109.333	H4	C1	H5	108.228
H4	C1	H6	108.228	H5	C1	H6	108.220
H7	C2	H8	108.576

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3=FULL/6-31G(2df,p)

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: MP3=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂SH (ethanethiol)