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	hartrees
Energy at 0K	-18.167063
Energy at 298.15K	-18.170849
HF Energy	-18.167063
Nuclear repulsion energy	20.868938

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'	3149	3069	16.75	70.18	0.75	0.85
2	A'	3026	2949	36.25	133.92	0.00	0.01
3	A'	2474	2411	44.02	179.74	0.37	0.54
4	A'	1497	1458	9.40	17.11	0.75	0.85
5	A'	1376	1341	8.33	1.15	0.64	0.78
6	A'	1079	1052	22.47	20.26	0.73	0.84
7	A'	767	748	1.76	10.63	0.58	0.73
8	A'	658	641	3.76	30.38	0.28	0.43
9	A"	3142	3062	22.66	70.40	0.75	0.86
10	A"	1492	1454	11.16	17.18	0.75	0.86
11	A"	976	951	7.61	11.39	0.75	0.86
12	A"	213	207	22.69	8.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.212	0.000
S2	-0.050	-0.694	0.000
H3	1.333	-0.856	0.000
H4	-1.102	1.506	0.000
H5	0.438	1.593	0.899
H6	0.438	1.593	-0.899

	C1	S2	H3	H4	H5	H6
C1		1.9058	2.4884	1.0923	1.0925	1.0925
S2	1.9058		1.3931	2.4384	2.5060	2.5060
H3	2.4884	1.3931		3.3930	2.7588	2.7588
H4	1.0923	2.4384	3.3930		1.7862	1.7862
H5	1.0925	2.5060	2.7588	1.7862		1.7989
H6	1.0925	2.5060	2.7588	1.7862	1.7989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.693	S2	C1	H4	105.614
S2	C1	H5	110.442	S2	C1	H6	110.442
H4	C1	H5	109.686	H4	C1	H6	109.686
H5	C1	H6	110.841

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/CEP-121G

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	-0.662
2	S	0.036
3	H	0.046
4	H	0.198
5	H	0.191
6	H	0.191

	x	y	z	Total
	1.081	1.681	0.000	1.998
CHELPG
AIM
ESP

	x	y	z
x	4.252	-0.297	0.000
y	-0.297	5.532	0.000
z	0.000	0.000	3.162

<r²>	34.501
(<r²>)^1/2	5.874

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)