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	hartrees
Energy at 0K	-438.466755
Energy at 298.15K	-438.470580
HF Energy	-438.466755
Nuclear repulsion energy	55.005041

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'	3230	3090	4.85	63.94	0.75	0.86
2	A'	3111	2976	20.67	116.37	0.01	0.01
3	A'	2540	2430	49.41	164.55	0.39	0.56
4	A'	1527	1461	13.20	19.20	0.75	0.86
5	A'	1409	1348	3.82	2.23	0.54	0.70
6	A'	1106	1058	27.06	22.93	0.72	0.83
7	A'	796	761	2.95	13.21	0.67	0.80
8	A'	686	656	3.76	20.78	0.30	0.46
9	A"	3224	3084	9.09	67.59	0.75	0.86
10	A"	1523	1457	12.54	22.44	0.75	0.86
11	A"	1006	962	9.44	11.69	0.75	0.86
12	A"	225	216	27.72	9.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.193	0.000
S2	-0.049	-0.684	0.000
H3	1.316	-0.853	0.000
H4	-1.098	1.489	0.000
H5	0.435	1.577	0.897
H6	0.435	1.577	-0.897

	C1	S2	H3	H4	H5	H6
C1		1.8779	2.4602	1.0897	1.0897	1.0897
S2	1.8779		1.3758	2.4131	2.4812	2.4812
H3	2.4602	1.3758		3.3636	2.7364	2.7364
H4	1.0897	2.4131	3.3636		1.7791	1.7791
H5	1.0897	2.4812	2.7364	1.7791		1.7943
H6	1.0897	2.4812	2.7364	1.7791	1.7943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.042	S2	C1	H4	105.724
S2	C1	H5	110.633	S2	C1	H6	110.633
H4	C1	H5	109.440	H4	C1	H6	109.440
H5	C1	H6	110.834

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HSEh1PBE/6-31G

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	-0.711
2	S	0.011
3	H	0.066
4	H	0.218
5	H	0.208
6	H	0.208

	x	y	z	Total
	1.166	1.732	0.000	2.088
CHELPG
AIM
ESP

	x	y	z
x	3.902	-0.294	0.000
y	-0.294	4.852	0.000
z	0.000	0.000	2.773

<r²>	41.933
(<r²>)^1/2	6.476

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)