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	hartrees
Energy at 0K	-438.642388
Energy at 298.15K	-438.646191
HF Energy	-438.642388
Nuclear repulsion energy	55.320772

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'	3084	3059	10.51	65.28	0.75	0.86
2	A'	2997	2973	27.03	114.95	0.00	0.01
3	A'	2570	2549	29.92	133.07	0.39	0.56
4	A'	1479	1467	8.12	18.34	0.75	0.86
5	A'	1351	1340	12.48	5.63	0.46	0.63
6	A'	1080	1071	20.10	18.86	0.73	0.84
7	A'	780	774	0.70	9.12	0.55	0.71
8	A'	660	655	2.68	12.28	0.29	0.45
9	A"	3079	3054	13.92	72.80	0.75	0.86
10	A"	1470	1458	4.75	20.35	0.75	0.86
11	A"	959	951	6.93	9.12	0.75	0.86
12	A"	241	239	16.88	5.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.178	0.000
S2	-0.049	-0.679	0.000
H3	1.306	-0.837	0.000
H4	-1.106	1.480	0.000
H5	0.435	1.578	0.902
H6	0.435	1.578	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8572	2.4275	1.0996	1.0994	1.0994
S2	1.8572		1.3634	2.4046	2.4786	2.4786
H3	2.4275	1.3634		3.3443	2.7208	2.7208
H4	1.0996	2.4046	3.3443		1.7885	1.7885
H5	1.0994	2.4786	2.7208	1.7885		1.8049
H6	1.0994	2.4786	2.7208	1.7885	1.8049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.630	S2	C1	H4	105.968
S2	C1	H5	111.341	S2	C1	H6	111.341
H4	C1	H5	108.846	H4	C1	H6	108.846
H5	C1	H6	110.347

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/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	-0.531
2	S	-0.083
3	H	0.090
4	H	0.177
5	H	0.173
6	H	0.173

	x	y	z	Total
	0.871	1.474	0.000	1.712
CHELPG
AIM
ESP

	x	y	z
x	3.912	-0.230	0.000
y	-0.230	4.922	0.000
z	0.000	0.000	3.112

<r²>	41.428
(<r²>)^1/2	6.436

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)