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	hartrees
Energy at 0K	-438.757043
Energy at 298.15K	-438.760874
HF Energy	-438.757043
Nuclear repulsion energy	56.079650

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	3034	6.32	56.59	0.75	0.86
2	A'	3054	2955	23.57	159.15	0.00	0.01
3	A'	2672	2586	2.89	128.18	0.22	0.36
4	A'	1488	1440	7.52	4.20	0.75	0.86
5	A'	1356	1312	5.83	0.31	0.04	0.09
6	A'	1094	1059	9.95	1.88	0.65	0.78
7	A'	796	770	0.33	6.18	0.21	0.34
8	A'	694	672	1.78	16.30	0.18	0.31
9	A"	3136	3034	5.96	68.13	0.75	0.86
10	A"	1476	1428	4.47	4.05	0.75	0.86
11	A"	973	941	4.18	0.08	0.75	0.86
12	A"	228	220	10.59	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	2.4040	1.0875	1.0864	1.0864
S2	1.8305		1.3448	2.3742	2.4426	2.4426
H3	2.4040	1.3448		3.3099	2.6922	2.6922
H4	1.0875	2.3742	3.3099		1.7689	1.7689
H5	1.0864	2.4426	2.6922	1.7689		1.7852
H6	1.0864	2.4426	2.6922	1.7689	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.233	S2	C1	H4	106.083
S2	C1	H5	111.146	S2	C1	H6	111.146
H4	C1	H5	108.917	H4	C1	H6	108.917
H5	C1	H6	110.489

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYPultrafine/aug-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	-0.631
2	S	-0.127
3	H	0.096
4	H	0.226
5	H	0.218
6	H	0.218

	x	y	z	Total
	0.679	1.402	0.000	1.558
CHELPG
AIM
ESP

	x	y	z
x	5.084	-0.168	0.000
y	-0.168	6.486	0.000
z	0.000	0.000	5.083

<r²>	40.860
(<r²>)^1/2	6.392

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)