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	hartrees
Energy at 0K	-438.111767
Energy at 298.15K	-438.114441
HF Energy	-438.111767
Nuclear repulsion energy	48.354035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	3001	2.26
2	A	3083	2980	16.71
3	A	3014	2913	5.30
4	A	1472	1423	13.64
5	A	1371	1326	9.67
6	A	1332	1288	2.88
7	A	864	835	1.04
8	A	707	684	0.63
9	A	574	555	40.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.110	0.000	-0.008
S2	-0.694	0.000	-0.002
H3	1.424	-0.000	1.040
H4	1.509	-0.897	-0.479
H5	1.509	0.897	-0.479

	C1	S2	H3	H4	H5
C1		1.8044	1.0940	1.0883	1.0883
S2	1.8044		2.3600	2.4256	2.4256
H3	1.0940	2.3600		1.7658	1.7659
H4	1.0883	2.4256	1.7658		1.7937
H5	1.0883	2.4256	1.7659	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.433	S2	C1	H4	111.560
S2	C1	H5	111.560	H3	C1	H4	108.029
H3	C1	H5	108.029	H4	C1	H5	110.995

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: B3LYPultrafine/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	-0.268
2	S	-0.087
3	H	0.118
4	H	0.119
5	H	0.119

	x	y	z	Total
	1.686	0.000	0.071	1.688
CHELPG
AIM
ESP

	x	y	z
x	5.793	-0.001	0.016
y	-0.001	3.639	0.000
z	0.016	0.000	3.523

<r²>	37.418
(<r²>)^1/2	6.117

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)