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	hartrees
Energy at 0K	-438.715637
Energy at 298.15K	-438.719527
HF Energy	-438.715637
Nuclear repulsion energy	56.234300

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'	3189	3065	4.59	71.79	0.75	0.86
2	A'	3081	2961	24.26	138.93	0.00	0.01
3	A'	2707	2602	6.04	140.22	0.31	0.47
4	A'	1460	1403	7.86	13.57	0.75	0.86
5	A'	1333	1282	7.22	2.12	0.45	0.62
6	A'	1088	1046	13.17	11.26	0.72	0.84
7	A'	800	769	0.29	9.53	0.42	0.59
8	A'	728	699	2.43	9.71	0.25	0.40
9	A"	3185	3062	7.57	74.76	0.75	0.86
10	A"	1449	1393	5.06	14.36	0.75	0.86
11	A"	961	924	6.12	5.26	0.75	0.86
12	A"	267	257	16.65	8.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.150	0.000
S2	-0.048	-0.665	0.000
H3	1.294	-0.825	0.000
H4	-1.101	1.453	0.000
H5	0.431	1.554	0.899
H6	0.431	1.554	-0.899

	C1	S2	H3	H4	H5	H6
C1		1.8151	2.3880	1.0961	1.0957	1.0957
S2	1.8151		1.3515	2.3654	2.4412	2.4412
H3	2.3880	1.3515		3.3057	2.6855	2.6855
H4	1.0961	2.3654	3.3057		1.7793	1.7793
H5	1.0957	2.4412	2.6855	1.7793		1.7986
H6	1.0957	2.4412	2.6855	1.7793	1.7986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.806	S2	C1	H4	106.036
S2	C1	H5	111.602	S2	C1	H6	111.602
H4	C1	H5	108.550	H4	C1	H6	108.550
H5	C1	H6	110.321

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B1B95/cc-pVDZ

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	-0.177
2	S	-0.131
3	H	0.084
4	H	0.078
5	H	0.073
6	H	0.073

	x	y	z	Total
	0.807	1.313	0.000	1.541
CHELPG
AIM
ESP

	x	y	z
x	4.006	-0.272	0.000
y	-0.272	5.044	0.000
z	0.000	0.000	2.923

<r²>	40.247
(<r²>)^1/2	6.344

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)