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	hartrees
Energy at 0K	-438.705287
Energy at 298.15K	-438.709214
HF Energy	-438.705287
Nuclear repulsion energy	55.678415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3058	7.54
2	A'	2982	2982	24.89
3	A'	2595	2595	3.87
4	A'	1451	1451	7.11
5	A'	1316	1316	6.90
6	A'	1064	1064	9.35
7	A'	776	776	0.24
8	A'	656	656	1.49
9	A"	3058	3058	6.89
10	A"	1440	1440	3.80
11	A"	944	944	4.40
12	A"	232	232	9.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.171	0.000
S2	-0.048	-0.674	0.000
H3	1.294	-0.839	0.000
H4	-1.100	1.471	0.000
H5	0.434	1.565	0.898
H6	0.434	1.565	-0.898

	C1	S2	H3	H4	H5	H6
C1		1.8456	2.4172	1.0939	1.0927	1.0927
S2	1.8456		1.3522	2.3897	2.4606	2.4606
H3	2.4172	1.3522		3.3271	2.7070	2.7070
H4	1.0939	2.3897	3.3271		1.7798	1.7798
H5	1.0927	2.4606	2.7070	1.7798		1.7963
H6	1.0927	2.4606	2.7070	1.7798	1.7963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.998	S2	C1	H4	105.922
S2	C1	H5	111.137	S2	C1	H6	111.137
H4	C1	H5	108.969	H4	C1	H6	108.969
H5	C1	H6	110.558

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/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	-0.521
2	S	-0.122
3	H	0.071
4	H	0.196
5	H	0.188
6	H	0.188

	x	y	z	Total
	0.630	1.372	0.000	1.510
CHELPG
AIM
ESP

	x	y	z
x	5.261	-0.167	0.000
y	-0.167	6.760	0.000
z	0.000	0.000	5.318

<r²>	41.383
(<r²>)^1/2	6.433

All results from a given calculation for CH3SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)