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	hartrees
Energy at 0K	-437.740240
Energy at 298.15K	-437.744205
HF Energy	-437.740240
Nuclear repulsion energy	56.441758

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'	3284	2984	13.48	71.72	0.75	0.86
2	A'	3198	2905	37.24	124.89	0.00	0.01
3	A'	2861	2599	7.75	162.87	0.38	0.55
4	A'	1606	1459	7.24	12.12	0.74	0.85
5	A'	1493	1356	14.87	0.37	0.43	0.60
6	A'	1201	1091	22.52	10.09	0.70	0.82
7	A'	861	782	1.72	5.40	0.57	0.72
8	A'	764	694	4.83	25.81	0.28	0.44
9	A"	3286	2985	16.88	76.24	0.75	0.86
10	A"	1594	1448	4.56	11.17	0.75	0.86
11	A"	1065	968	8.43	3.10	0.75	0.86
12	A"	263	239	17.90	7.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.664	0.000
H3	1.271	-0.848	0.000
H4	-1.085	1.460	0.000
H5	0.432	1.544	0.887
H6	0.432	1.544	-0.887

	C1	S2	H3	H4	H5	H6
C1		1.8186	2.3972	1.0817	1.0809	1.0809
S2	1.8186		1.3312	2.3639	2.4272	2.4272
H3	2.3972	1.3312		3.2978	2.6849	2.6849
H4	1.0817	2.3639	3.2978		1.7595	1.7595
H5	1.0809	2.4272	2.6849	1.7595		1.7741
H6	1.0809	2.4272	2.6849	1.7595	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.920	S2	C1	H4	106.392
S2	C1	H5	111.106	S2	C1	H6	111.106
H4	C1	H5	108.903	H4	C1	H6	108.903
H5	C1	H6	110.308

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/6-311G**

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	-0.386
2	S	-0.042
3	H	0.045
4	H	0.127
5	H	0.128
6	H	0.128

	x	y	z	Total
	0.935	1.554	0.000	1.814
CHELPG
AIM
ESP

	x	y	z
x	3.958	-0.239	0.000
y	-0.239	5.083	0.000
z	0.000	0.000	3.028

<r²>	40.635
(<r²>)^1/2	6.375

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)