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	hartrees
Energy at 0K	-438.507393
Energy at 298.15K	-438.511282
HF Energy	-438.412024
Nuclear repulsion energy	55.930046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3181	6.48
2	A'	3078	3078	25.67
3	A'	2715	2715	8.05
4	A'	1478	1478	6.90
5	A'	1351	1351	9.27
6	A'	1098	1098	12.49
7	A'	800	800	0.48
8	A'	716	716	2.33
9	A"	3178	3178	9.88
10	A"	1467	1467	4.31
11	A"	971	971	5.21
12	A"	256	256	15.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.159	0.000
S2	-0.048	-0.670	0.000
H3	1.294	-0.828	0.000
H4	-1.104	1.465	0.000
H5	0.434	1.561	0.901
H6	0.434	1.561	-0.901

	C1	S2	H3	H4	H5	H6
C1		1.8291	2.3987	1.0985	1.0980	1.0980
S2	1.8291		1.3519	2.3809	2.4536	2.4536
H3	2.3987	1.3519		3.3177	2.6943	2.6943
H4	1.0985	2.3809	3.3177		1.7850	1.7850
H5	1.0980	2.4536	2.6943	1.7850		1.8018
H6	1.0980	2.4536	2.6943	1.7850	1.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.739	S2	C1	H4	106.123
S2	C1	H5	111.444	S2	C1	H6	111.444
H4	C1	H5	108.705	H4	C1	H6	108.705
H5	C1	H6	110.265

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/cc-pCVDZ

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	-0.156
2	S	-0.115
3	H	0.071
4	H	0.070
5	H	0.065
6	H	0.065

	x	y	z	Total
	0.797	1.285	0.000	1.512
CHELPG
AIM
ESP

	x	y	z
x	4.014	-0.273	0.000
y	-0.273	5.055	0.000
z	0.000	0.000	2.914

<r²>	40.743
(<r²>)^1/2	6.383

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/cc-pCVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)