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	hartrees
Energy at 0K	-438.640831
Energy at 298.15K	-438.644715
HF Energy	-438.640831
Nuclear repulsion energy	56.144776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3046	6.15
2	A'	3077	2949	23.90
3	A'	2713	2600	14.48
4	A'	1495	1432	9.51
5	A'	1377	1319	6.60
6	A'	1108	1062	21.82
7	A'	807	774	0.88
8	A'	721	691	2.37
9	A"	3174	3042	8.91
10	A"	1485	1423	6.37
11	A"	984	944	7.25
12	A"	261	250	19.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.667	0.000
H3	1.288	-0.832	0.000
H4	-1.096	1.461	0.000
H5	0.430	1.557	0.895
H6	0.430	1.557	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8232	2.3952	1.0918	1.0915	1.0915
S2	1.8232		1.3462	2.3725	2.4451	2.4451
H3	2.3952	1.3462		3.3081	2.6917	2.6917
H4	1.0918	2.3725	3.3081		1.7723	1.7723
H5	1.0915	2.4451	2.6917	1.7723		1.7907
H6	1.0915	2.4451	2.6917	1.7723	1.7907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.028	S2	C1	H4	106.230
S2	C1	H5	111.565	S2	C1	H6	111.565
H4	C1	H5	108.541	H4	C1	H6	108.541
H5	C1	H6	110.232

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/6-31G**

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	-0.542
2	S	-0.049
3	H	0.075
4	H	0.176
5	H	0.170
6	H	0.170

	x	y	z	Total
	0.916	1.498	0.000	1.756
CHELPG
AIM
ESP

	x	y	z
x	3.877	-0.238	0.000
y	-0.238	4.813	0.000
z	0.000	0.000	3.145

<r²>	40.472
(<r²>)^1/2	6.362

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)