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	hartrees
Energy at 0K	-438.062057
Energy at 298.15K	-438.064808
HF Energy	-438.062057
Nuclear repulsion energy	48.184510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3013	4.38
2	A	3118	2991	17.57
3	A	3041	2917	7.14
4	A	1513	1452	16.44
5	A	1431	1373	10.67
6	A	1376	1320	5.46
7	A	885	849	1.98
8	A	715	686	3.84
9	A	714	685	39.35

Atom	x (Å)	y (Å)	z (Å)
C1	-1.114	-0.000	-0.007
S2	0.696	-0.000	-0.002
H3	-1.435	-0.000	1.043
H4	-1.511	0.900	-0.485
H5	-1.511	-0.900	-0.486

	C1	S2	H3	H4	H5
C1		1.8110	1.0978	1.0936	1.0936
S2	1.8110		2.3735	2.4325	2.4328
H3	1.0978	2.3735		1.7749	1.7749
H4	1.0936	2.4325	1.7749		1.8004
H5	1.0936	2.4328	1.7749	1.8004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.797	S2	C1	H4	111.339
S2	C1	H5	111.362	H3	C1	H4	108.180
H3	C1	H5	108.179	H4	C1	H5	110.797

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: TPSSh/6-31G*

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	-0.641
2	S	0.011
3	H	0.214
4	H	0.208
5	H	0.208

	x	y	z	Total
	1.838	-0.000	0.087	1.840
CHELPG
AIM
ESP

	x	y	z
x	4.908	0.000	0.012
y	0.000	2.942	0.000
z	0.012	0.000	2.853

<r²>	37.425
(<r²>)^1/2	6.118

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)