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	hartrees
Energy at 0K	-437.130678
Energy at 298.15K	-437.133441
Nuclear repulsion energy	48.405210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	2968	10.15
2	A	3270	2958	23.20
3	A	3195	2889	27.95
4	A	1616	1462	11.43
5	A	1553	1404	6.79
6	A	1496	1353	11.53
7	A	981	887	1.49
8	A	760	687	1.47
9	A	622	563	43.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.113	0.000	-0.006
S2	-0.694	0.000	-0.001
H3	1.436	-0.001	1.029
H4	1.498	-0.887	-0.487
H5	1.499	0.888	-0.485

	C1	S2	H3	H4	H5
C1		1.8074	1.0840	1.0802	1.0802
S2	1.8074		2.3667	2.4147	2.4148
H3	1.0840	2.3667		1.7569	1.7570
H4	1.0802	2.4147	1.7569		1.7748
H5	1.0802	2.4148	1.7570	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	107.209	S2	C1	H4	110.969
S2	C1	H5	110.975	H3	C1	H4	108.547
H3	C1	H5	108.551	H4	C1	H5	110.471

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	C	-0.776	0.356	0.024
2	S	0.026	-0.249	-0.176
3	H	0.251	-0.007	0.067
4	H	0.249	-0.050	0.042
5	H	0.249	-0.050	0.042

	x	y	z	Total
	1.803	-0.000	0.041	1.803
CHELPG
AIM
ESP	1.785	-0.000	0.137	1.791

	x	y	z
x	4.935	0.000	0.003
y	0.000	2.724	0.000
z	0.003	0.000	2.818

<r²>	37.675
(<r²>)^1/2	6.138

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)