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	hartrees
Energy at 0K	-438.023423
Energy at 298.15K
HF Energy	-438.023423
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	2988	0.63
2	A	3145	2983	14.42
3	A	3059	2901	5.30
4	A	1515	1437	16.58
5	A	1388	1316	4.72
6	A	1378	1307	15.69
7	A	894	848	2.13
8	A	743	705	0.81
9	A	958i	909i	280.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.110	0.000	-0.007
S2	-0.694	0.000	-0.002
H3	1.433	0.001	1.041
H4	1.506	-0.900	-0.485
H5	1.507	0.899	-0.486

	C1	S2	H3	H4	H5
C1		1.8037	1.0972	1.0929	1.0929
S2	1.8037		2.3691	2.4257	2.4260
H3	1.0972	2.3691		1.7732	1.7732
H4	1.0929	2.4257	1.7732		1.7983
H5	1.0929	2.4260	1.7732	1.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.969	S2	C1	H4	111.359
S2	C1	H5	111.381	H3	C1	H4	108.120
H3	C1	H5	108.118	H4	C1	H5	110.712

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: wB97X-D/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	-0.663
2	S	0.016
3	H	0.220
4	H	0.214
5	H	0.214

	x	y	z	Total
	1.831	-0.000	0.092	1.834
CHELPG
AIM
ESP

	x	y	z
x	4.798	0.000	0.011
y	0.000	3.172	0.000
z	0.011	0.000	2.856

<r²>	37.193
(<r²>)^1/2	6.099

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)