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	hartrees
Energy at 0K	-438.759050
Energy at 298.15K	-438.763022
HF Energy	-438.759050
Nuclear repulsion energy	56.193850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3133	6.47
2	A'	3053	3053	23.53
3	A'	2679	2679	2.54
4	A'	1488	1488	7.65
5	A'	1358	1358	5.48
6	A'	1098	1098	10.32
7	A'	799	799	0.27
8	A'	697	697	1.53
9	A"	3134	3134	5.98
10	A"	1476	1476	4.49
11	A"	973	973	4.34
12	A"	237	237	10.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.158	0.000
S2	-0.048	-0.667	0.000
H3	1.283	-0.837	0.000
H4	-1.093	1.460	0.000
H5	0.431	1.552	0.892
H6	0.431	1.552	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8251	2.3986	1.0878	1.0866	1.0866
S2	1.8251		1.3420	2.3701	2.4393	2.4393
H3	2.3986	1.3420		3.3052	2.6892	2.6892
H4	1.0878	2.3701	3.3052		1.7682	1.7682
H5	1.0866	2.4393	2.6892	1.7682		1.7847
H6	1.0866	2.4393	2.6892	1.7682	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.287	S2	C1	H4	106.127
S2	C1	H5	111.264	S2	C1	H6	111.264
H4	C1	H5	108.813	H4	C1	H6	108.813
H5	C1	H6	110.412

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/aug-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	-0.594
2	S	-0.146
3	H	0.089
4	H	0.224
5	H	0.214
6	H	0.214

	x	y	z	Total
	0.666	1.392	0.000	1.543
CHELPG
AIM
ESP

	x	y	z
x	5.076	-0.164	0.000
y	-0.164	6.477	0.000
z	0.000	0.000	5.091

<r²>	40.736
(<r²>)^1/2	6.382

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/aug-cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)