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	hartrees
Energy at 0K	-437.113723
Energy at 298.15K	-437.116480
Nuclear repulsion energy	48.460712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	2967	4.83
2	A	3263	2955	14.00
3	A	3182	2881	18.35
4	A	1600	1449	9.28
5	A	1539	1393	6.43
6	A	1470	1331	8.65
7	A	961	870	0.39
8	A	762	690	1.08
9	A	618	559	28.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.111	0.000	-0.006
S2	-0.693	0.000	-0.002
H3	1.429	-0.001	1.032
H4	1.496	-0.889	-0.487
H5	1.496	0.889	-0.486

	C1	S2	H3	H4	H5
C1		1.8042	1.0851	1.0816	1.0816
S2	1.8042		2.3604	2.4118	2.4119
H3	1.0851	2.3604		1.7610	1.7610
H4	1.0816	2.4118	1.7610		1.7780
H5	1.0816	2.4119	1.7610	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.909	S2	C1	H4	110.895
S2	C1	H5	110.899	H3	C1	H4	108.729
H3	C1	H5	108.732	H4	C1	H5	110.559

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: HF/6-31G(2df,p)

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	-0.453
2	S	-0.070
3	H	0.178
4	H	0.172
5	H	0.172

	x	y	z	Total
	1.736	-0.000	0.040	1.737
CHELPG
AIM
ESP

	x	y	z
x	4.977	0.000	-0.005
y	0.000	3.432	0.000
z	-0.005	0.000	3.238

<r²>	37.312
(<r²>)^1/2	6.108

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)