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	hartrees
Energy at 0K	-433.560744
Energy at 298.15K	-433.564630
HF Energy	-433.533025
Nuclear repulsion energy	56.016367

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'	3518	3518	1.12	28.41	0.74	0.85
2	A'	3331	3331	3.76	40.01	0.01	0.02
3	A'	3024	3024	26.95	62.87	0.31	0.48
4	A'	1720	1720	4.01	16.01	0.75	0.86
5	A'	1579	1579	4.56	3.71	0.74	0.85
6	A'	1251	1251	17.56	13.35	0.75	0.86
7	A'	930	930	0.69	6.17	0.49	0.65
8	A'	868	868	0.09	8.62	0.30	0.46
9	A"	3494	3494	5.69	28.77	0.75	0.86
10	A"	1708	1708	3.23	17.19	0.75	0.86
11	A"	1084	1084	0.67	4.82	0.75	0.86
12	A"	254	254	9.14	9.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.149	0.000
S2	-0.050	-0.672	0.000
H3	1.301	-0.773	0.000
H4	-1.094	1.493	0.000
H5	0.443	1.567	0.892
H6	0.443	1.567	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8208	2.3487	1.0991	1.1015	1.1015
S2	1.8208		1.3543	2.4037	2.4600	2.4600
H3	2.3487	1.3543		3.2966	2.6467	2.6467
H4	1.0991	2.4037	3.2966		1.7784	1.7784
H5	1.1015	2.4600	2.6467	1.7784		1.7834
H6	1.1015	2.4600	2.6467	1.7784	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	94.268	S2	C1	H4	108.261
S2	C1	H5	112.315	S2	C1	H6	112.315
H4	C1	H5	107.831	H4	C1	H6	107.831
H5	C1	H6	108.104

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/STO-3G

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	-0.287
2	S	0.107
3	H	-0.032
4	H	0.075
5	H	0.069
6	H	0.069

	x	y	z	Total
	0.618	0.633	0.000	0.885
CHELPG
AIM
ESP

	x	y	z
x	1.993	-0.289	0.000
y	-0.289	2.377	0.000
z	0.000	0.000	0.917

<r²>	39.395
(<r²>)^1/2	6.277

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)