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	hartrees
Energy at 0K	-438.757156
Energy at 298.15K	-438.760977
HF Energy	-438.757156
Nuclear repulsion energy	56.080461

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'	3135	3135	6.33	56.86	0.75	0.86
2	A'	3054	3054	23.54	159.87	0.00	0.01
3	A'	2672	2672	2.90	128.99	0.22	0.36
4	A'	1488	1488	7.51	4.32	0.75	0.86
5	A'	1356	1356	5.76	0.44	0.04	0.08
6	A'	1094	1094	9.91	1.87	0.61	0.76
7	A'	796	796	0.33	6.11	0.21	0.34
8	A'	694	694	1.78	16.26	0.18	0.30
9	A"	3136	3136	5.99	68.26	0.75	0.86
10	A"	1476	1476	4.46	4.18	0.75	0.86
11	A"	973	973	4.17	0.08	0.75	0.86
12	A"	227	227	10.52	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.162	0.000
S2	-0.048	-0.669	0.000
H3	1.286	-0.838	0.000
H4	-1.093	1.463	0.000
H5	0.432	1.554	0.893
H6	0.432	1.554	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8305	2.4041	1.0875	1.0864	1.0864
S2	1.8305		1.3448	2.3741	2.4425	2.4425
H3	2.4041	1.3448		3.3098	2.6921	2.6921
H4	1.0875	2.3741	3.3098		1.7689	1.7689
H5	1.0864	2.4425	2.6921	1.7689		1.7851
H6	1.0864	2.4425	2.6921	1.7689	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.237	S2	C1	H4	106.079
S2	C1	H5	111.143	S2	C1	H6	111.143
H4	C1	H5	108.922	H4	C1	H6	108.922
H5	C1	H6	110.489

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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	-0.613
2	S	-0.355
3	H	0.123
4	H	0.335
5	H	0.255
6	H	0.255

	x	y	z	Total
	0.678	1.401	0.000	1.557
CHELPG
AIM
ESP

	x	y	z
x	5.131	-0.170	0.000
y	-0.170	6.516	0.000
z	0.000	0.000	5.136

<r²>	40.858
(<r²>)^1/2	6.392

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)