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	hartrees
Energy at 0K	-50.599888
Energy at 298.15K	-50.603688
HF Energy	-50.599888
Nuclear repulsion energy	27.629306

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'	3203	3079	14.72	59.08	0.75	0.86
2	A'	3083	2964	30.10	141.81	0.01	0.01
3	A'	2502	2405	38.51	142.99	0.32	0.48
4	A'	1507	1448	10.95	16.95	0.73	0.85
5	A'	1393	1339	1.74	0.37	0.71	0.83
6	A'	1099	1057	22.72	22.59	0.73	0.84
7	A'	792	761	1.71	9.83	0.67	0.81
8	A'	657	632	3.12	29.83	0.30	0.46
9	A"	3199	3075	27.25	58.85	0.75	0.86
10	A"	1501	1443	12.50	18.44	0.75	0.86
11	A"	991	953	13.07	12.62	0.75	0.86
12	A"	226	217	23.75	26.56	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	1.320	-0.858	0.000
H4	-1.101	1.502	0.000
H5	0.439	1.588	0.898
H6	0.439	1.588	-0.898

	C1	S2	H3	H4	H5	H6
C1		1.8964	2.4766	1.0920	1.0918	1.0918
S2	1.8964		1.3797	2.4316	2.4978	2.4978
H3	2.4766	1.3797		3.3805	2.7505	2.7505
H4	1.0920	2.4316	3.3805		1.7847	1.7847
H5	1.0918	2.4978	2.7505	1.7847		1.7967
H6	1.0918	2.4978	2.7505	1.7847	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.954	S2	C1	H4	105.746
S2	C1	H5	110.502	S2	C1	H6	110.502
H4	C1	H5	109.619	H4	C1	H6	109.619
H5	C1	H6	110.730

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/LANL2DZ

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	-0.790
2	S	-0.040
3	H	0.076
4	H	0.256
5	H	0.249
6	H	0.249

	x	y	z	Total
	1.059	1.666	0.000	1.974
CHELPG
AIM
ESP

	x	y	z
x	3.861	-0.299	0.000
y	-0.299	5.065	0.000
z	0.000	0.000	1.882

<r²>	37.094
(<r²>)^1/2	6.090

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)