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	hartrees
Energy at 0K	-438.627485
Energy at 298.15K	-438.631186
HF Energy	-438.627485
Nuclear repulsion energy	56.223318

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'	3206	3036	5.35	67.58	0.75	0.86
2	A'	3113	2948	20.68	111.94	0.00	0.01
3	A'	2728	2583	17.06	143.45	0.39	0.56
4	A'	1521	1441	8.88	18.39	0.75	0.86
5	A'	1398	1324	7.69	4.19	0.54	0.70
6	A'	1120	1060	22.41	18.33	0.72	0.84
7	A'	811	768	1.14	10.04	0.53	0.69
8	A'	735	697	2.60	13.51	0.28	0.43
9	A"	3205	3035	7.49	72.45	0.75	0.86
10	A"	1511	1431	6.01	20.39	0.75	0.86
11	A"	996	943	6.81	7.76	0.75	0.86
12	A"	132	125	19.22	4.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.667	0.000
H3	1.286	-0.822	0.000
H4	-1.095	1.461	0.000
H5	0.432	1.553	0.894
H6	0.432	1.553	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8212	2.3845	1.0909	1.0904	1.0904
S2	1.8212		1.3426	2.3715	2.4407	2.4407
H3	2.3845	1.3426		3.2986	2.6779	2.6779
H4	1.0909	2.3715	3.2986		1.7717	1.7717
H5	1.0904	2.4407	2.6779	1.7717		1.7889
H6	1.0904	2.4407	2.6779	1.7717	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.652	S2	C1	H4	106.332
S2	C1	H5	111.438	S2	C1	H6	111.438
H4	C1	H5	108.623	H4	C1	H6	108.623
H5	C1	H6	110.233

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: M06-2X/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	-0.633
2	S	-0.076
3	H	0.103
4	H	0.205
5	H	0.200
6	H	0.200

	x	y	z	Total
	0.914	1.477	0.000	1.736
CHELPG
AIM
ESP

	x	y	z
x	3.863	-0.248	0.000
y	-0.248	4.777	0.000
z	0.000	0.000	3.118

<r²>	40.500
(<r²>)^1/2	6.364

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)