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	hartrees
Energy at 0K	-438.395467
Energy at 298.15K	-438.399276
HF Energy	-438.344842
Nuclear repulsion energy	54.668216

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'	3224	3224	6.84	63.35	0.75	0.86
2	A'	3113	3113	22.28	109.79	0.01	0.01
3	A'	2518	2518	53.53	164.20	0.40	0.57
4	A'	1544	1544	10.04	19.32	0.75	0.86
5	A'	1420	1420	8.00	1.44	0.58	0.74
6	A'	1107	1107	24.76	23.38	0.72	0.84
7	A'	789	789	3.16	12.36	0.70	0.82
8	A'	662	662	3.82	24.79	0.30	0.47
9	A"	3219	3219	11.24	66.29	0.75	0.86
10	A"	1538	1538	9.55	22.55	0.75	0.86
11	A"	1007	1007	7.25	11.83	0.75	0.86
12	A"	222	222	24.29	10.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.206	0.000
S2	-0.050	-0.691	0.000
H3	1.317	-0.858	0.000
H4	-1.099	1.500	0.000
H5	0.438	1.585	0.897
H6	0.438	1.585	-0.897

	C1	S2	H3	H4	H5	H6
C1		1.8969	2.4751	1.0892	1.0890	1.0890
S2	1.8969		1.3764	2.4285	2.4943	2.4943
H3	2.4751	1.3764		3.3749	2.7466	2.7466
H4	1.0892	2.4285	3.3749		1.7812	1.7812
H5	1.0890	2.4943	2.7466	1.7812		1.7941
H6	1.0890	2.4943	2.7466	1.7812	1.7941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.966	S2	C1	H4	105.631
S2	C1	H5	110.363	S2	C1	H6	110.363
H4	C1	H5	109.719	H4	C1	H6	109.719
H5	C1	H6	110.912

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/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	-0.613
2	S	0.016
3	H	0.048
4	H	0.188
5	H	0.180
6	H	0.180

	x	y	z	Total
	1.113	1.697	0.000	2.029
CHELPG
AIM
ESP

	x	y	z
x	3.915	-0.306	0.001
y	-0.306	4.946	0.001
z	0.001	0.001	2.747

<r²>	42.517
(<r²>)^1/2	6.521

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)