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	hartrees
Energy at 0K	-437.760048
Energy at 298.15K	-437.764111
HF Energy	-437.760048
Nuclear repulsion energy	56.618468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3269	11.30
2	A'	3189	3189	31.40
3	A'	2851	2851	2.86
4	A'	1607	1607	7.09
5	A'	1484	1484	8.50
6	A'	1195	1195	12.14
7	A'	855	855	0.71
8	A'	763	763	3.31
9	A"	3273	3273	10.80
10	A"	1592	1592	4.63
11	A"	1056	1056	3.07
12	A"	256	256	12.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.150	0.000
S2	-0.047	-0.662	0.000
H3	1.266	-0.850	0.000
H4	-1.084	1.456	0.000
H5	0.431	1.539	0.885
H6	0.431	1.539	-0.885

	C1	S2	H3	H4	H5	H6
C1		1.8118	2.3931	1.0803	1.0789	1.0789
S2	1.8118		1.3268	2.3571	2.4199	2.4199
H3	2.3931	1.3268		3.2920	2.6814	2.6814
H4	1.0803	2.3571	3.2920		1.7567	1.7567
H5	1.0789	2.4199	2.6814	1.7567		1.7704
H6	1.0789	2.4199	2.6814	1.7567	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	98.182	S2	C1	H4	106.418
S2	C1	H5	111.129	S2	C1	H6	111.129
H4	C1	H5	108.893	H4	C1	H6	108.893
H5	C1	H6	110.258

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/aug-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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Number	Element	Mulliken
1	C	-0.765
2	S	-0.258
3	H	0.141
4	H	0.311
5	H	0.286
6	H	0.286

	x	y	z	Total
	0.765	1.493	0.000	1.678
CHELPG
AIM
ESP

	x	y	z
x	4.779	-0.166	0.000
y	-0.166	6.077	0.000
z	0.000	0.000	4.749

<r²>	40.327
(<r²>)^1/2	6.350

All results from a given calculation for CH3SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)