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	hartrees
Energy at 0K	-438.112696
Energy at 298.15K	-438.115437
HF Energy	-438.112696
Nuclear repulsion energy	48.385870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3009	3.98
2	A	3083	2986	16.96
3	A	3012	2916	6.50
4	A	1480	1433	13.39
5	A	1393	1348	8.60
6	A	1331	1289	3.24
7	A	858	831	0.74
8	A	711	688	0.53
9	A	695	673	27.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.111	0.000	-0.007
S2	-0.693	0.000	-0.002
H3	1.424	-0.001	1.041
H4	1.502	-0.898	-0.485
H5	1.502	0.899	-0.482

	C1	S2	H3	H4	H5
C1		1.8038	1.0942	1.0899	1.0899
S2	1.8038		2.3602	2.4206	2.4209
H3	1.0942	2.3602		1.7713	1.7714
H4	1.0899	2.4206	1.7713		1.7974
H5	1.0899	2.4209	1.7714	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.477	S2	C1	H4	111.138
S2	C1	H5	111.157	H3	C1	H4	108.388
H3	C1	H5	108.397	H4	C1	H5	111.096

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: TPSSh/cc-pVTZ

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	-0.196
2	S	-0.111
3	H	0.102
4	H	0.103
5	H	0.103

	x	y	z	Total
	1.731	-0.000	0.070	1.733
CHELPG
AIM
ESP

	x	y	z
x	5.795	0.000	0.016
y	0.000	3.627	0.000
z	0.016	0.000	3.525

<r²>	37.259
(<r²>)^1/2	6.104

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)