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	hartrees
Energy at 0K	-437.751522
Energy at 298.15K	-437.755475
HF Energy	-437.751522
Nuclear repulsion energy	56.648490

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'	3269	2970	11.38	56.85	0.75	0.86
2	A'	3189	2898	31.08	133.05	0.00	0.00
3	A'	2855	2594	2.88	123.60	0.27	0.42
4	A'	1609	1462	7.13	4.53	0.75	0.86
5	A'	1485	1349	8.36	1.39	0.16	0.28
6	A'	1197	1087	12.72	2.12	0.75	0.85
7	A'	858	779	0.71	4.40	0.26	0.41
8	A'	765	695	3.45	22.90	0.20	0.34
9	A"	3273	2974	10.82	65.88	0.75	0.86
10	A"	1594	1448	4.70	4.46	0.75	0.86
11	A"	1056	959	3.36	0.17	0.75	0.86
12	A"	256	233	12.92	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.149	0.000
S2	-0.047	-0.661	0.000
H3	1.265	-0.850	0.000
H4	-1.084	1.454	0.000
H5	0.431	1.539	0.885
H6	0.431	1.539	-0.885

	C1	S2	H3	H4	H5	H6
C1		1.8104	2.3917	1.0802	1.0789	1.0789
S2	1.8104		1.3264	2.3556	2.4190	2.4190
H3	2.3917	1.3264		3.2906	2.6805	2.6805
H4	1.0802	2.3556	3.2906		1.7564	1.7564
H5	1.0789	2.4190	2.6805	1.7564		1.7704
H6	1.0789	2.4190	2.6805	1.7564	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	98.180	S2	C1	H4	106.403
S2	C1	H5	111.157	S2	C1	H6	111.157
H4	C1	H5	108.871	H4	C1	H6	108.871
H5	C1	H6	110.259

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.292
2	S	-0.255
3	H	0.119
4	H	0.142
5	H	0.143
6	H	0.143

	x	y	z	Total
	0.776	1.486	0.000	1.676
CHELPG
AIM
ESP

	x	y	z
x	4.577	-0.173	0.000
y	-0.173	5.872	0.000
z	0.000	0.000	4.567

<r²>	40.309
(<r²>)^1/2	6.349

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)