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	hartrees
Energy at 0K	-438.071011
Energy at 298.15K	-438.073660
HF Energy	-438.071011
Nuclear repulsion energy	48.079044

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3012	4.14
2	A	3035	2992	20.88
3	A	2963	2920	7.76
4	A	1444	1423	17.14
5	A	1338	1318	10.92
6	A	1310	1291	4.82
7	A	845	833	1.48
8	A	688	678	0.59
9	A	566	558	56.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.116	0.000	-0.009
S2	-0.698	0.000	-0.002
H3	1.433	-0.001	1.045
H4	1.519	-0.902	-0.481
H5	1.519	0.902	-0.479

	C1	S2	H3	H4	H5
C1		1.8146	1.1000	1.0944	1.0944
S2	1.8146		2.3740	2.4407	2.4409
H3	1.1000	2.3740		1.7736	1.7737
H4	1.0944	2.4407	1.7736		1.8044
H5	1.0944	2.4409	1.7737	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.488	S2	C1	H4	111.665
S2	C1	H5	111.682	H3	C1	H4	107.849
H3	C1	H5	107.854	H4	C1	H5	111.045

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: B97D3/TZVP

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	-0.374
2	S	-0.072
3	H	0.145
4	H	0.151
5	H	0.151

	x	y	z	Total
	1.790	-0.000	0.086	1.792
CHELPG
AIM
ESP

	x	y	z
x	5.597	0.000	0.029
y	0.000	3.307	0.000
z	0.029	0.000	3.143

<r²>	37.637
(<r²>)^1/2	6.135

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)