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	hartrees
Energy at 0K	-438.112957
Energy at 298.15K	-438.115626
HF Energy	-438.112957
Nuclear repulsion energy	48.346354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3002	1.05
2	A	3083	2983	15.38
3	A	3014	2916	5.11
4	A	1471	1423	13.69
5	A	1370	1326	8.69
6	A	1330	1287	2.75
7	A	864	835	0.69
8	A	706	683	0.51
9	A	566	548	34.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.112	0.000	-0.007
S2	-0.694	0.000	-0.002
H3	1.429	-0.000	1.038
H4	1.505	-0.896	-0.483
H5	1.505	0.897	-0.483

	C1	S2	H3	H4	H5
C1		1.8063	1.0926	1.0881	1.0881
S2	1.8063		2.3642	2.4230	2.4233
H3	1.0926	2.3642		1.7672	1.7672
H4	1.0881	2.4230	1.7672		1.7930
H5	1.0881	2.4233	1.7672	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.679	S2	C1	H4	111.241
S2	C1	H5	111.261	H3	C1	H4	108.259
H3	C1	H5	108.262	H4	C1	H5	110.953

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: B3LYPultrafine/aug-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	-0.623
2	S	-0.072
3	H	0.247
4	H	0.224
5	H	0.224

	x	y	z	Total
	1.711	-0.000	0.062	1.712
CHELPG
AIM
ESP

	x	y	z
x	6.464	0.000	0.016
y	0.000	4.968	-0.000
z	0.016	-0.000	4.431

<r²>	37.532
(<r²>)^1/2	6.126

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)