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	hartrees
Energy at 0K	-437.758933
Energy at 298.15K	-437.762890
HF Energy	-437.758933
Nuclear repulsion energy	56.617348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	2975	12.72
2	A'	3188	2902	32.63
3	A'	2850	2594	4.81
4	A'	1607	1463	6.64
5	A'	1484	1351	9.24
6	A'	1196	1089	12.40
7	A'	856	779	0.81
8	A'	764	696	3.30
9	A"	3272	2979	14.42
10	A"	1593	1450	4.25
11	A"	1056	961	3.55
12	A"	258	235	14.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.150	0.000
S2	-0.047	-0.662	0.000
H3	1.266	-0.849	0.000
H4	-1.084	1.455	0.000
H5	0.431	1.540	0.885
H6	0.431	1.540	-0.885

	C1	S2	H3	H4	H5	H6
C1		1.8117	2.3917	1.0804	1.0791	1.0791
S2	1.8117		1.3269	2.3571	2.4206	2.4206
H3	2.3917	1.3269		3.2911	2.6806	2.6806
H4	1.0804	2.3571	3.2911		1.7565	1.7565
H5	1.0791	2.4206	2.6806	1.7565		1.7703
H6	1.0791	2.4206	2.6806	1.7565	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	98.101	S2	C1	H4	106.420
S2	C1	H5	111.176	S2	C1	H6	111.176
H4	C1	H5	108.860	H4	C1	H6	108.860
H5	C1	H6	110.226

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/cc-pV(T+d)Z

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	-0.234
2	S	-0.168
3	H	0.077
4	H	0.106
5	H	0.109
6	H	0.109

	x	y	z	Total
	0.787	1.463	0.000	1.661
CHELPG
AIM
ESP

	x	y	z
x	4.290	-0.221	0.000
y	-0.221	5.520	0.000
z	0.000	0.000	3.611

<r²>	40.259
(<r²>)^1/2	6.345

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)