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	hartrees
Energy at 0K	-438.666884
Energy at 298.15K	-438.670586
HF Energy	-438.666884
Nuclear repulsion energy	56.266131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3188	3188	5.88	64.88	0.75	0.86
2	A'	3099	3099	25.72	116.19	0.00	0.00
3	A'	2681	2681	9.49	154.49	0.38	0.55
4	A'	1512	1512	9.93	12.76	0.75	0.86
5	A'	1394	1394	7.44	1.66	0.75	0.86
6	A'	1118	1118	24.65	11.72	0.72	0.84
7	A'	809	809	1.34	7.60	0.45	0.62
8	A'	729	729	2.70	15.78	0.27	0.42
9	A"	3188	3188	7.80	68.74	0.75	0.86
10	A"	1504	1504	6.54	11.90	0.75	0.86
11	A"	997	997	13.65	4.30	0.75	0.86
12	A"	130	130	19.41	7.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.667	0.000
H3	1.287	-0.820	0.000
H4	-1.093	1.459	0.000
H5	0.429	1.551	0.893
H6	0.429	1.551	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8204	2.3832	1.0885	1.0877	1.0877
S2	1.8204		1.3439	2.3682	2.4380	2.4380
H3	2.3832	1.3439		3.2952	2.6755	2.6755
H4	1.0885	2.3682	3.2952		1.7671	1.7671
H5	1.0877	2.4380	2.6755	1.7671		1.7861
H6	1.0877	2.4380	2.6755	1.7671	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.570	S2	C1	H4	106.265
S2	C1	H5	111.433	S2	C1	H6	111.433
H4	C1	H5	108.585	H4	C1	H6	108.585
H5	C1	H6	110.378

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: M06-2X/6-311G*

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	-0.825
2	S	-0.102
3	H	0.151
4	H	0.261
5	H	0.258
6	H	0.258

	x	y	z	Total
	0.959	1.486	0.000	1.769
CHELPG
AIM
ESP

	x	y	z
x	3.997	-0.199	0.000
y	-0.199	5.157	0.000
z	0.000	0.000	3.021

<r²>	40.734
(<r²>)^1/2	6.382

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)