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	hartrees
Energy at 0K	-438.441831
Energy at 298.15K	-438.445668
HF Energy	-438.441831
Nuclear repulsion energy	55.746209

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'	3104	3060	6.66	65.03	0.75	0.86
2	A'	3008	2965	24.46	118.35	0.00	0.01
3	A'	2615	2578	23.19	133.17	0.38	0.55
4	A'	1468	1447	10.19	18.47	0.75	0.86
5	A'	1348	1329	7.37	7.14	0.46	0.63
6	A'	1082	1067	22.18	18.31	0.72	0.84
7	A'	787	776	0.71	10.30	0.52	0.68
8	A'	695	685	2.32	8.81	0.29	0.45
9	A"	3097	3053	9.68	73.50	0.75	0.86
10	A"	1459	1438	6.43	20.52	0.75	0.86
11	A"	962	948	8.45	8.79	0.75	0.86
12	A"	252	248	19.74	4.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.163	0.000
S2	-0.048	-0.672	0.000
H3	1.303	-0.830	0.000
H4	-1.106	1.468	0.000
H5	0.432	1.569	0.903
H6	0.432	1.569	-0.903

	C1	S2	H3	H4	H5	H6
C1		1.8346	2.4072	1.1006	1.1005	1.1005
S2	1.8346		1.3602	2.3867	2.4634	2.4634
H3	2.4072	1.3602		3.3284	2.7067	2.7067
H4	1.1006	2.3867	3.3284		1.7864	1.7864
H5	1.1005	2.4634	2.7067	1.7864		1.8053
H6	1.1005	2.4634	2.7067	1.7864	1.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.657	S2	C1	H4	106.084
S2	C1	H5	111.674	S2	C1	H6	111.674
H4	C1	H5	108.505	H4	C1	H6	108.505
H5	C1	H6	110.218

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBEPBE/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	-0.628
2	S	-0.087
3	H	0.110
4	H	0.205
5	H	0.200
6	H	0.200

	x	y	z	Total
	0.920	1.495	0.000	1.755
CHELPG
AIM
ESP

	x	y	z
x	3.898	-0.223	0.000
y	-0.223	4.851	0.000
z	0.000	0.000	3.130

<r²>	40.901
(<r²>)^1/2	6.395

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)