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	hartrees
Energy at 0K	-437.854049
Energy at 298.15K	-437.856686
HF Energy	-437.854049
Nuclear repulsion energy	48.461337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	3003	1.83
2	A	3012	2975	17.26
3	A	2939	2904	3.31
4	A	1414	1397	15.98
5	A	1301	1285	10.18
6	A	1272	1256	3.29
7	A	823	813	1.49
8	A	714	705	1.46
9	A	554	547	49.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.107	0.000	-0.008
S2	-0.692	0.000	-0.002
H3	1.425	0.000	1.046
H4	1.505	-0.905	-0.484
H5	1.505	0.904	-0.484

	C1	S2	H3	H4	H5
C1		1.7996	1.1012	1.0969	1.0969
S2	1.7996		2.3624	2.4246	2.4250
H3	1.1012	2.3624		1.7795	1.7794
H4	1.0969	2.4246	1.7795		1.8094
H5	1.0969	2.4250	1.7794	1.8094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.560	S2	C1	H4	111.346
S2	C1	H5	111.377	H3	C1	H4	108.101
H3	C1	H5	108.100	H4	C1	H5	111.138

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.248
2	S	-0.122
3	H	0.125
4	H	0.123
5	H	0.123

	x	y	z	Total
	1.727	-0.000	0.095	1.730
CHELPG
AIM
ESP

	x	y	z
x	6.005	0.000	0.023
y	0.000	3.911	0.000
z	0.023	0.000	3.663

<r²>	37.225
(<r²>)^1/2	6.101

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)