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	hartrees
Energy at 0K	-438.716799
Energy at 298.15K	-438.720663
HF Energy	-438.716799
Nuclear repulsion energy	56.490897

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'	3166	3025	6.02	61.34	0.75	0.86
2	A'	3074	2937	21.95	146.50	0.00	0.00
3	A'	2746	2623	3.17	126.41	0.27	0.43
4	A'	1494	1427	8.06	8.51	0.75	0.86
5	A'	1370	1309	4.02	0.42	0.62	0.76
6	A'	1106	1056	11.26	5.35	0.72	0.83
7	A'	808	772	0.40	6.69	0.29	0.45
8	A'	727	695	1.55	12.09	0.24	0.39
9	A"	3167	3025	7.17	65.04	0.75	0.86
10	A"	1481	1415	5.28	9.56	0.75	0.86
11	A"	981	937	5.18	2.22	0.75	0.86
12	A"	240	229	14.28	3.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.148	0.000
S2	-0.048	-0.663	0.000
H3	1.280	-0.830	0.000
H4	-1.092	1.454	0.000
H5	0.431	1.545	0.892
H6	0.431	1.545	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8107	2.3819	1.0881	1.0870	1.0870
S2	1.8107		1.3378	2.3602	2.4281	2.4281
H3	2.3819	1.3378		3.2924	2.6746	2.6746
H4	1.0881	2.3602	3.2924		1.7669	1.7669
H5	1.0870	2.4281	2.6746	1.7669		1.7840
H6	1.0870	2.4281	2.6746	1.7669	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.175	S2	C1	H4	106.332
S2	C1	H5	111.388	S2	C1	H6	111.388
H4	C1	H5	108.647	H4	C1	H6	108.647
H5	C1	H6	110.288

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: wB97X-D/Def2TZVPP

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	-0.258
2	S	-0.178
3	H	0.098
4	H	0.113
5	H	0.113
6	H	0.113

	x	y	z	Total
	0.750	1.402	0.000	1.590
CHELPG
AIM
ESP

	x	y	z
x	4.466	-0.198	0.000
y	-0.198	5.691	0.000
z	0.000	0.000	3.824

<r²>	40.166
(<r²>)^1/2	6.338

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)