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	hartrees
Energy at 0K	-436.629769
Energy at 298.15K	-436.633671
HF Energy	-436.629769
Nuclear repulsion energy	55.839946

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'	3145	3037	7.80	62.77	0.75	0.86
2	A'	3061	2956	23.96	108.27	0.00	0.01
3	A'	2691	2599	17.20	121.53	0.37	0.54
4	A'	1555	1502	11.58	21.31	0.75	0.86
5	A'	1422	1373	3.97	5.24	0.47	0.64
6	A'	1136	1097	22.94	20.18	0.73	0.84
7	A'	823	795	1.22	8.41	0.61	0.76
8	A'	688	664	2.99	13.98	0.30	0.46
9	A"	3144	3036	12.34	69.21	0.75	0.86
10	A"	1550	1497	8.53	23.97	0.75	0.86
11	A"	1006	972	9.12	9.06	0.75	0.86
12	A"	271	262	19.95	8.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.166	0.000
S2	-0.048	-0.673	0.000
H3	1.290	-0.821	0.000
H4	-1.099	1.472	0.000
H5	0.436	1.559	0.898
H6	0.436	1.559	-0.898

	C1	S2	H3	H4	H5	H6
C1		1.8386	2.3956	1.0943	1.0935	1.0935
S2	1.8386		1.3467	2.3886	2.4540	2.4540
H3	2.3956	1.3467		3.3117	2.6834	2.6834
H4	1.0943	2.3886	3.3117		1.7804	1.7804
H5	1.0935	2.4540	2.6834	1.7804		1.7961
H6	1.0935	2.4540	2.6834	1.7804	1.7961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.319	S2	C1	H4	106.271
S2	C1	H5	111.076	S2	C1	H6	111.076
H4	C1	H5	108.933	H4	C1	H6	108.933
H5	C1	H6	110.423

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: TPSSh/3-21G*

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	-0.764
2	S	-0.077
3	H	0.131
4	H	0.241
5	H	0.235
6	H	0.235

	x	y	z	Total
	0.909	1.478	0.000	1.735
CHELPG
AIM
ESP

	x	y	z
x	3.730	-0.241	0.000
y	-0.241	4.603	0.000
z	0.000	0.000	2.737

<r²>	40.910
(<r²>)^1/2	6.396

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)