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	hartrees
Energy at 0K	-437.717532
Energy at 298.15K	-437.721489
HF Energy	-437.717532
Nuclear repulsion energy	56.534243

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'	3289	2978	10.41	64.25	0.75	0.86
2	A'	3200	2897	30.46	104.17	0.00	0.01
3	A'	2862	2591	5.43	125.48	0.35	0.52
4	A'	1608	1456	6.17	12.01	0.75	0.86
5	A'	1485	1344	12.42	0.24	0.74	0.85
6	A'	1197	1084	15.67	8.94	0.71	0.83
7	A'	855	774	0.97	5.26	0.51	0.67
8	A'	765	693	4.15	21.28	0.25	0.40
9	A"	3293	2981	11.60	68.86	0.75	0.86
10	A"	1593	1443	3.68	12.77	0.75	0.86
11	A"	1055	955	3.50	2.98	0.75	0.86
12	A"	262	238	15.17	1.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.152	0.000
S2	-0.048	-0.663	0.000
H3	1.267	-0.848	0.000
H4	-1.086	1.457	0.000
H5	0.432	1.542	0.887
H6	0.432	1.542	-0.887

	C1	S2	H3	H4	H5	H6
C1		1.8147	2.3936	1.0822	1.0810	1.0810
S2	1.8147		1.3277	2.3601	2.4240	2.4240
H3	2.3936	1.3277		3.2940	2.6826	2.6826
H4	1.0822	2.3601	3.2940		1.7601	1.7601
H5	1.0810	2.4240	2.6826	1.7601		1.7741
H6	1.0810	2.4240	2.6826	1.7601	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	98.037	S2	C1	H4	106.358
S2	C1	H5	111.130	S2	C1	H6	111.130
H4	C1	H5	108.908	H4	C1	H6	108.908
H5	C1	H6	110.284

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/6-31G(2df,p)

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	-0.441
2	S	-0.222
3	H	0.159
4	H	0.171
5	H	0.167
6	H	0.167

	x	y	z	Total
	0.832	1.507	0.000	1.722
CHELPG
AIM
ESP

	x	y	z
x	3.997	-0.228	0.000
y	-0.228	5.037	0.000
z	0.000	0.000	3.586

<r²>	40.301
(<r²>)^1/2	6.348

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)