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	hartrees
Energy at 0K	-437.729762
Energy at 298.15K
HF Energy	-437.729762
Nuclear repulsion energy	56.433296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3302	10.37
2	A'	3204	3204	34.90
3	A'	2862	2862	7.83
4	A'	1585	1585	7.07
5	A'	1464	1464	10.47
6	A'	1192	1192	14.05
7	A'	853	853	0.76
8	A'	763	763	4.16
9	A"	3303	3303	14.75
10	A"	1572	1572	4.61
11	A"	1045	1045	4.30
12	A"	271	271	17.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.150	0.000
S2	-0.048	-0.663	0.000
H3	1.274	-0.844	0.000
H4	-1.093	1.457	0.000
H5	0.434	1.546	0.893
H6	0.434	1.546	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8134	2.3932	1.0892	1.0885	1.0885
S2	1.8134		1.3344	2.3635	2.4306	2.4306
H3	2.3932	1.3344		3.3015	2.6867	2.6867
H4	1.0892	2.3635	3.3015		1.7705	1.7705
H5	1.0885	2.4306	2.6867	1.7705		1.7851
H6	1.0885	2.4306	2.6867	1.7705	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.819	S2	C1	H4	106.343
S2	C1	H5	111.314	S2	C1	H6	111.314
H4	C1	H5	108.779	H4	C1	H6	108.779
H5	C1	H6	110.177

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/cc-pV(D+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	-0.164
2	S	-0.110
3	H	0.062
4	H	0.074
5	H	0.069
6	H	0.069

	x	y	z	Total
	0.842	1.390	0.000	1.625
CHELPG
AIM
ESP

	x	y	z
x	3.901	-0.299	0.000
y	-0.299	4.966	0.000
z	0.000	0.000	2.864

<r²>	40.341
(<r²>)^1/2	6.351

All results from a given calculation for CH3SH (Methanethiol)

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

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)