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	hartrees
Energy at 0K	-438.029050
Energy at 298.15K
HF Energy	-438.029050
Nuclear repulsion energy	48.414082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	2995	0.91
2	A	3136	2987	14.84
3	A	3048	2903	6.47
4	A	1491	1421	16.57
5	A	1364	1300	5.41
6	A	1349	1285	15.05
7	A	879	837	1.52
8	A	741	706	0.80
9	A	878i	836i	246.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.109	0.000	-0.007
S2	-0.694	0.000	-0.002
H3	1.431	0.001	1.041
H4	1.505	-0.899	-0.484
H5	1.505	0.899	-0.485

	C1	S2	H3	H4	H5
C1		1.8026	1.0964	1.0921	1.0921
S2	1.8026		2.3667	2.4239	2.4242
H3	1.0964	2.3667		1.7719	1.7719
H4	1.0921	2.4239	1.7719		1.7980
H5	1.0921	2.4242	1.7719	1.7980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.905	S2	C1	H4	111.344
S2	C1	H5	111.367	H3	C1	H4	108.116
H3	C1	H5	108.114	H4	C1	H5	110.807

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.578
2	S	-0.022
3	H	0.202
4	H	0.199
5	H	0.199

	x	y	z	Total
	1.861	-0.000	0.088	1.863
CHELPG
AIM
ESP

	x	y	z
x	5.297	0.000	0.016
y	0.000	3.920	0.000
z	0.016	0.000	3.175

<r²>	37.355
(<r²>)^1/2	6.112

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)