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	hartrees
Energy at 0K	-436.564774
Energy at 298.15K	-436.568680
HF Energy	-436.564774
Nuclear repulsion energy	56.024646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3032	5.17
2	A'	3073	2948	20.63
3	A'	2704	2595	13.64
4	A'	1547	1484	13.76
5	A'	1423	1365	1.49
6	A'	1135	1089	24.59
7	A'	828	794	1.19
8	A'	706	678	2.25
9	A"	3160	3032	8.62
10	A"	1541	1479	10.72
11	A"	1010	969	11.17
12	A"	267	256	21.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.159	0.000
S2	-0.048	-0.669	0.000
H3	1.290	-0.823	0.000
H4	-1.098	1.469	0.000
H5	0.434	1.557	0.897
H6	0.434	1.557	-0.897

	C1	S2	H3	H4	H5	H6
C1		1.8284	2.3918	1.0942	1.0931	1.0931
S2	1.8284		1.3474	2.3818	2.4479	2.4479
H3	2.3918	1.3474		3.3099	2.6836	2.6836
H4	1.0942	2.3818	3.3099		1.7770	1.7770
H5	1.0931	2.4479	2.6836	1.7770		1.7935
H6	1.0931	2.4479	2.6836	1.7770	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.554	S2	C1	H4	106.448
S2	C1	H5	111.339	S2	C1	H6	111.339
H4	C1	H5	108.665	H4	C1	H6	108.665
H5	C1	H6	110.243

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/3-21G*

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	-0.800
2	S	-0.076
3	H	0.137
4	H	0.251
5	H	0.244
6	H	0.244

	x	y	z	Total
	0.928	1.475	0.000	1.743
CHELPG
AIM
ESP

	x	y	z
x	3.708	-0.241	0.000
y	-0.241	4.531	0.000
z	0.000	0.000	2.729

<r²>	40.667
(<r²>)^1/2	6.377

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)