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	hartrees
Energy at 0K	-18.202829
Energy at 298.15K	-18.206665
HF Energy	-18.202829
Nuclear repulsion energy	21.214824

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'	3132	3036	16.79	75.04	0.75	0.86
2	A'	3039	2946	37.44	133.43	0.00	0.01
3	A'	2628	2547	17.86	149.57	0.35	0.52
4	A'	1497	1452	8.97	14.56	0.75	0.86
5	A'	1373	1331	11.62	2.66	0.55	0.71
6	A'	1097	1063	18.11	13.96	0.72	0.84
7	A'	790	766	0.85	8.26	0.44	0.61
8	A'	696	674	2.75	18.20	0.26	0.41
9	A"	3129	3033	19.16	79.23	0.75	0.86
10	A"	1488	1443	6.77	14.31	0.75	0.86
11	A"	969	940	5.68	6.78	0.75	0.86
12	A"	239	232	16.25	3.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.173	0.000
S2	-0.049	-0.677	0.000
H3	1.302	-0.833	0.000
H4	-1.100	1.478	0.000
H5	0.433	1.572	0.898
H6	0.433	1.572	-0.898

	C1	S2	H3	H4	H5	H6
C1		1.8502	2.4189	1.0943	1.0938	1.0938
S2	1.8502		1.3598	2.3972	2.4685	2.4685
H3	2.4189	1.3598		3.3330	2.7100	2.7100
H4	1.0943	2.3972	3.3330		1.7789	1.7789
H5	1.0938	2.4685	2.7100	1.7789		1.7952
H6	1.0938	2.4685	2.7100	1.7789	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.602	S2	C1	H4	106.139
S2	C1	H5	111.350	S2	C1	H6	111.350
H4	C1	H5	108.779	H4	C1	H6	108.779
H5	C1	H6	110.295

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	-0.568
2	S	-0.122
3	H	0.106
4	H	0.195
5	H	0.194
6	H	0.194

	x	y	z	Total
	0.846	1.456	0.000	1.684
CHELPG
AIM
ESP

	x	y	z
x	4.232	-0.240	0.000
y	-0.240	5.452	0.000
z	0.000	0.000	3.586

<r²>	33.499
(<r²>)^1/2	5.788

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)