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	hartrees
Energy at 0K	-17.151960
Energy at 298.15K	-17.154710
Nuclear repulsion energy	17.690303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	2975	11.32
2	A	3283	2966	26.84
3	A	3197	2888	33.10
4	A	1614	1458	10.28
5	A	1555	1405	8.93
6	A	1492	1348	13.67
7	A	974	880	0.48
8	A	769	695	1.48
9	A	599	541	38.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.755	0.000	-0.007
S2	-1.064	0.000	-0.004
H3	1.079	-0.000	1.030
H4	1.140	-0.889	-0.490
H5	1.140	0.889	-0.490

	C1	S2	H3	H4	H5
C1		1.8189	1.0864	1.0829	1.0829
S2	1.8189		2.3794	2.4258	2.4258
H3	1.0864	2.3794		1.7625	1.7625
H4	1.0829	2.4258	1.7625		1.7782
H5	1.0829	2.4258	1.7625	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	107.264	S2	C1	H4	110.871
S2	C1	H5	110.872	H3	C1	H4	108.678
H3	C1	H5	108.678	H4	C1	H5	110.376

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: HF/CEP-121G*

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	-0.532
2	S	-0.045
3	H	0.192
4	H	0.193
5	H	0.193

	x	y	z	Total
	1.791	0.000	0.043	1.791
CHELPG
AIM
ESP

	x	y	z
x	5.041	0.000	0.008
y	0.000	3.246	0.000
z	0.008	0.000	3.061

<r²>	28.407
(<r²>)^1/2	5.330

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)