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	hartrees
Energy at 0K	-435.039755
Energy at 298.15K	-435.042499
Nuclear repulsion energy	48.311447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	2953	0.40
2	A	3270	2951	11.58
3	A	3199	2887	13.16
4	A	1654	1493	16.18
5	A	1585	1431	18.34
6	A	1530	1381	2.69
7	A	1014	915	2.42
8	A	743	670	0.71
9	A	588	531	80.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.115	0.000	-0.005
S2	-0.696	0.000	-0.001
H3	1.447	-0.001	1.028
H4	1.500	-0.886	-0.490
H5	1.500	0.887	-0.488

	C1	S2	H3	H4	H5
C1		1.8115	1.0851	1.0805	1.0805
S2	1.8115		2.3778	2.4178	2.4179
H3	1.0851	2.3778		1.7573	1.7574
H4	1.0805	2.4178	1.7573		1.7729
H5	1.0805	2.4179	1.7574	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	107.695	S2	C1	H4	110.905
S2	C1	H5	110.911	H3	C1	H4	108.484
H3	C1	H5	108.489	H4	C1	H5	110.258

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.800	0.050
2	S	0.071	-0.167
3	H	0.246	0.057
4	H	0.242	0.030
5	H	0.242	0.030

	x	y	z	Total
	1.691	-0.000	0.064	1.692
CHELPG	1.654	-0.001	0.142	1.660
AIM
ESP

	x	y	z
x	4.454	0.000	-0.003
y	0.000	2.658	0.000
z	-0.003	0.000	2.675

<r²>	37.647
(<r²>)^1/2	6.136

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)