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	hartrees
Energy at 0K	-438.673452
Energy at 298.15K	-438.677112
HF Energy	-438.673452
Nuclear repulsion energy	56.208409

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'	3188	3016	4.56	62.59	0.75	0.86
2	A'	3096	2930	20.42	135.79	0.00	0.00
3	A'	2711	2566	4.51	145.31	0.32	0.48
4	A'	1498	1417	8.90	13.00	0.75	0.86
5	A'	1375	1301	6.32	2.22	0.53	0.69
6	A'	1100	1041	15.48	11.71	0.66	0.80
7	A'	802	758	1.51	8.27	0.38	0.55
8	A'	728	689	2.37	15.62	0.29	0.45
9	A"	3187	3016	6.22	64.09	0.75	0.86
10	A"	1485	1405	5.53	14.78	0.75	0.86
11	A"	981	928	6.51	5.70	0.75	0.86
12	A"	108	102	19.37	5.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.157	0.000
S2	-0.048	-0.667	0.000
H3	1.286	-0.824	0.000
H4	-1.092	1.461	0.000
H5	0.431	1.550	0.893
H6	0.431	1.550	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8244	2.3885	1.0875	1.0867	1.0867
S2	1.8244		1.3433	2.3704	2.4382	2.4382
H3	2.3885	1.3433		3.2981	2.6771	2.6771
H4	1.0875	2.3704	3.2981		1.7677	1.7677
H5	1.0867	2.4382	2.6771	1.7677		1.7853
H6	1.0867	2.4382	2.6771	1.7677	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.702	S2	C1	H4	106.214
S2	C1	H5	111.225	S2	C1	H6	111.225
H4	C1	H5	108.789	H4	C1	H6	108.789
H5	C1	H6	110.454

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: M06-2X/TZVP

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	-0.434
2	S	-0.122
3	H	0.088
4	H	0.155
5	H	0.157
6	H	0.157

	x	y	z	Total
	0.892	1.453	0.000	1.705
CHELPG
AIM
ESP

	x	y	z
x	4.147	-0.242	0.000
y	-0.242	5.325	0.000
z	0.000	0.000	3.298

<r²>	40.616
(<r²>)^1/2	6.373

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)