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	hartrees
Energy at 0K	-438.702126
Energy at 298.15K	-438.705998
HF Energy	-438.702126
Nuclear repulsion energy	56.408367

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'	3183	3039	4.56	59.15	0.75	0.86
2	A'	3083	2944	20.23	107.33	0.00	0.00
3	A'	2730	2606	3.43	114.78	0.34	0.51
4	A'	1488	1421	7.59	12.60	0.75	0.86
5	A'	1359	1297	6.80	2.01	0.53	0.69
6	A'	1103	1053	14.74	9.63	0.73	0.84
7	A'	806	769	0.37	7.87	0.40	0.57
8	A'	730	697	2.21	9.91	0.22	0.36
9	A"	3184	3040	5.64	65.21	0.75	0.86
10	A"	1476	1409	4.43	13.48	0.75	0.86
11	A"	975	931	5.31	3.56	0.75	0.86
12	A"	248	237	15.29	1.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.149	0.000
S2	-0.048	-0.663	0.000
H3	1.284	-0.829	0.000
H4	-1.095	1.451	0.000
H5	0.430	1.547	0.895
H6	0.430	1.547	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8126	2.3849	1.0904	1.0895	1.0895
S2	1.8126		1.3416	2.3599	2.4320	2.4320
H3	2.3849	1.3416		3.2957	2.6791	2.6791
H4	1.0904	2.3599	3.2957		1.7710	1.7710
H5	1.0895	2.4320	2.6791	1.7710		1.7898
H6	1.0895	2.4320	2.6791	1.7710	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.111	S2	C1	H4	106.076
S2	C1	H5	111.412	S2	C1	H6	111.412
H4	C1	H5	108.665	H4	C1	H6	108.665
H5	C1	H6	110.444

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: mPW1PW91/6-31G(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	-0.457
2	S	-0.248
3	H	0.175
4	H	0.181
5	H	0.175
6	H	0.175

	x	y	z	Total
	0.807	1.471	0.000	1.677
CHELPG
AIM
ESP

	x	y	z
x	4.071	-0.201	0.000
y	-0.201	5.111	0.000
z	0.000	0.000	3.656

<r²>	40.105
(<r²>)^1/2	6.333

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)