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	hartrees
Energy at 0K	-438.733711
Energy at 298.15K	-438.737567
HF Energy	-438.733711
Nuclear repulsion energy	55.929196

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'	3142	3036	10.74	70.48	0.75	0.86
2	A'	3057	2954	32.65	122.57	0.00	0.01
3	A'	2615	2527	17.75	153.61	0.39	0.56
4	A'	1505	1454	9.83	13.53	0.75	0.86
5	A'	1387	1341	9.35	1.89	0.70	0.83
6	A'	1112	1074	23.77	12.00	0.73	0.84
7	A'	803	776	1.20	7.21	0.49	0.66
8	A'	694	671	2.58	15.83	0.28	0.43
9	A"	3140	3034	13.40	75.43	0.75	0.86
10	A"	1497	1446	5.96	12.72	0.75	0.86
11	A"	990	957	13.27	4.51	0.75	0.86
12	A"	244	236	17.72	8.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.163	0.000
S2	-0.048	-0.671	0.000
H3	1.294	-0.832	0.000
H4	-1.095	1.467	0.000
H5	0.429	1.562	0.894
H6	0.429	1.562	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8344	2.4051	1.0896	1.0890	1.0890
S2	1.8344		1.3520	2.3803	2.4524	2.4524
H3	2.4051	1.3520		3.3155	2.6982	2.6982
H4	1.0896	2.3803	3.3155		1.7694	1.7694
H5	1.0890	2.4524	2.6982	1.7694		1.7876
H6	1.0890	2.4524	2.6982	1.7694	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.848	S2	C1	H4	106.173
S2	C1	H5	111.487	S2	C1	H6	111.487
H4	C1	H5	108.610	H4	C1	H6	108.610
H5	C1	H6	110.310

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/6-311G*

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	-0.765
2	S	-0.106
3	H	0.143
4	H	0.243
5	H	0.242
6	H	0.242

	x	y	z	Total
	0.919	1.487	0.000	1.748
CHELPG
AIM
ESP	0.948	1.525	0.000	1.795

	x	y	z
x	4.087	-0.200	0.000
y	-0.200	5.240	0.000
z	0.000	0.000	3.049

<r²>	41.150
(<r²>)^1/2	6.415

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)