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	hartrees
Energy at 0K	-438.064017
Energy at 298.15K	-438.066835
Nuclear repulsion energy	48.159914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3020	5.62
2	A	3110	2988	15.74
3	A	3031	2913	5.40
4	A	1487	1429	15.68
5	A	1439	1382	8.23
6	A	1354	1301	4.73
7	A	926	889	15.82
8	A	877	842	1.91
9	A	713	685	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.114	0.000	-0.008
S2	-0.697	0.000	-0.002
H3	1.435	-0.000	1.042
H4	1.515	-0.899	-0.482
H5	1.515	0.899	-0.482

	C1	S2	H3	H4	H5
C1		1.8114	1.0979	1.0926	1.0926
S2	1.8114		2.3736	2.4356	2.4356
H3	1.0979	2.3736		1.7713	1.7714
H4	1.0926	2.4356	1.7713		1.7986
H5	1.0926	2.4356	1.7714	1.7986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S2	C1	H3	106.764	S2	C1	H4	111.600
S2	C1	H5	111.602	H3	C1	H4	107.929
H3	C1	H5	107.930	H4	C1	H5	110.793

All results from a given calculation for CH₃S (thiomethoxy)

using model chemistry: B3LYP/6-31G**

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	-0.477
2	S	0.006
3	H	0.161
4	H	0.155
5	H	0.155

	x	y	z	Total
	1.793	-0.000	0.086	1.795
CHELPG
AIM
ESP

	x	y	z
x	4.930	0.003	0.011
y	0.003	2.919	-0.001
z	0.011	-0.001	2.871

<r²>	37.486
(<r²>)^1/2	6.123

All results from a given calculation for CH3S (thiomethoxy)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CH₃S (thiomethoxy)