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	hartrees
Energy at 0K	-438.155188
Energy at 298.15K	-438.159074
HF Energy	-437.758645
Nuclear repulsion energy	56.434793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	6.80
2	A'	3086	3086	21.54
3	A'	2746	2746	3.44
4	A'	1513	1513	6.33
5	A'	1383	1383	5.83
6	A'	1116	1116	10.87
7	A'	812	812	0.48
8	A'	738	738	1.28
9	A"	3180	3180	7.69
10	A"	1499	1499	4.03
11	A"	990	990	3.83
12	A"	241	241	12.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.151	0.000
S2	-0.048	-0.664	0.000
H3	1.278	-0.825	0.000
H4	-1.091	1.457	0.000
H5	0.431	1.546	0.891
H6	0.431	1.546	-0.891

	C1	S2	H3	H4	H5	H6
C1		1.8149	2.3790	1.0873	1.0860	1.0860
S2	1.8149		1.3354	2.3638	2.4307	2.4307
H3	2.3790	1.3354		3.2891	2.6705	2.6705
H4	1.0873	2.3638	3.2891		1.7659	1.7659
H5	1.0860	2.4307	2.6705	1.7659		1.7821
H6	1.0860	2.4307	2.6705	1.7659	1.7821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.899	S2	C1	H4	106.356
S2	C1	H5	111.346	S2	C1	H6	111.346
H4	C1	H5	108.690	H4	C1	H6	108.690
H5	C1	H6	110.269

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: CCD/cc-pCVTZ

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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All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: CCD/cc-pCVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)