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	hartrees
Energy at 0K	-438.649599
Energy at 298.15K	-438.653173
HF Energy	-438.649599
Nuclear repulsion energy	56.099806

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'	3187	3187	3.76	76.12	0.75	0.86
2	A'	3084	3084	21.21	139.65	0.00	0.01
3	A'	2703	2703	5.60	157.98	0.31	0.48
4	A'	1465	1465	7.96	13.33	0.75	0.86
5	A'	1334	1334	6.54	1.16	0.52	0.68
6	A'	1086	1086	13.40	11.28	0.72	0.84
7	A'	793	793	0.31	10.32	0.43	0.60
8	A'	728	728	2.39	11.49	0.25	0.40
9	A"	3186	3186	6.04	77.23	0.75	0.86
10	A"	1454	1454	5.51	14.17	0.75	0.86
11	A"	962	962	6.38	5.15	0.75	0.86
12	A"	68	68	16.54	9.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.155	0.000
S2	-0.048	-0.667	0.000
H3	1.294	-0.823	0.000
H4	-1.103	1.458	0.000
H5	0.433	1.554	0.901
H6	0.433	1.554	-0.901

	C1	S2	H3	H4	H5	H6
C1		1.8220	2.3907	1.0971	1.0964	1.0964
S2	1.8220		1.3513	2.3720	2.4444	2.4444
H3	2.3907	1.3513		3.3087	2.6840	2.6840
H4	1.0971	2.3720	3.3087		1.7831	1.7831
H5	1.0964	2.4444	2.6840	1.7831		1.8016
H6	1.0964	2.4444	2.6840	1.7831	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.645	S2	C1	H4	106.011
S2	C1	H5	111.329	S2	C1	H6	111.329
H4	C1	H5	108.758	H4	C1	H6	108.758
H5	C1	H6	110.492

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: M06-2X/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	-0.205
2	S	-0.118
3	H	0.080
4	H	0.084
5	H	0.079
6	H	0.079

	x	y	z	Total
	0.818	1.315	0.000	1.549
CHELPG
AIM
ESP

	x	y	z
x	4.041	-0.291	0.000
y	-0.291	5.105	0.000
z	0.000	0.000	2.933

<r²>	40.464
(<r²>)^1/2	6.361

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)