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	hartrees
Energy at 0K	-437.480656
Energy at 298.15K	-437.484473
HF Energy	-437.480656
Nuclear repulsion energy	56.496404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3052	2.26
2	A'	2986	2958	16.53
3	A'	2629	2604	0.45
4	A'	1407	1394	10.41
5	A'	1282	1270	1.04
6	A'	1049	1039	10.55
7	A'	780	773	0.35
8	A'	716	710	1.20
9	A"	3079	3050	1.32
10	A"	1395	1382	6.42
11	A"	930	921	5.95
12	A"	233	231	12.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.141	0.000
S2	-0.048	-0.660	0.000
H3	1.297	-0.825	0.000
H4	-1.102	1.444	0.000
H5	0.428	1.547	0.900
H6	0.428	1.547	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8005	2.3818	1.0970	1.0960	1.0960
S2	1.8005		1.3548	2.3535	2.4300	2.4300
H3	2.3818	1.3548		3.3023	2.6817	2.6817
H4	1.0970	2.3535	3.3023		1.7779	1.7779
H5	1.0960	2.4300	2.6817	1.7779		1.8001
H6	1.0960	2.4300	2.6817	1.7779	1.8001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.017	S2	C1	H4	106.071
S2	C1	H5	111.744	S2	C1	H6	111.744
H4	C1	H5	108.331	H4	C1	H6	108.331
H5	C1	H6	110.413

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: LSDA/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.691
2	S	-0.121
3	H	0.114
4	H	0.233
5	H	0.233
6	H	0.233

	x	y	z	Total
	0.696	1.395	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	5.234	-0.178	0.000
y	-0.178	6.565	0.000
z	0.000	0.000	5.229

<r²>	40.291
(<r²>)^1/2	6.348

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)