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	hartrees
Energy at 0K	-438.517082
Energy at 298.15K	-438.520916
HF Energy	-438.416551
Nuclear repulsion energy	55.832930

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'	3174	3174	6.95	55.78	0.75	0.86
2	A'	3076	3076	24.37	154.91	0.00	0.00
3	A'	2701	2701	3.20	130.68	0.22	0.36
4	A'	1467	1467	6.62	4.48	0.75	0.86
5	A'	1339	1339	7.39	0.27	0.08	0.15
6	A'	1088	1088	9.61	2.15	0.70	0.83
7	A'	794	794	0.34	7.62	0.21	0.34
8	A'	706	706	2.38	17.02	0.19	0.31
9	A"	3176	3176	6.43	65.59	0.75	0.86
10	A"	1456	1456	4.05	4.02	0.75	0.86
11	A"	966	966	4.28	0.12	0.75	0.86
12	A"	230	230	11.46	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.165	0.000
S2	-0.048	-0.671	0.000
H3	1.294	-0.835	0.000
H4	-1.101	1.469	0.000
H5	0.435	1.559	0.900
H6	0.435	1.559	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8361	2.4084	1.0961	1.0950	1.0950
S2	1.8361		1.3525	2.3852	2.4534	2.4534
H3	2.4084	1.3525		3.3235	2.6983	2.6983
H4	1.0961	2.3852	3.3235		1.7825	1.7825
H5	1.0950	2.4534	2.6983	1.7825		1.8003
H6	1.0950	2.4534	2.6983	1.7825	1.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.939	S2	C1	H4	106.104
S2	C1	H5	111.117	S2	C1	H6	111.117
H4	C1	H5	108.886	H4	C1	H6	108.886
H5	C1	H6	110.585

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/aug-cc-pVDZ

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	0.397
2	S	0.134
3	H	0.038
4	H	-0.196
5	H	-0.187
6	H	-0.187

	x	y	z	Total
	0.720	1.418	0.000	1.590
CHELPG
AIM
ESP

	x	y	z
x	4.975	-0.174	0.000
y	-0.174	6.385	-0.002
z	0.000	-0.002	4.900

<r²>	41.172
(<r²>)^1/2	6.417

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)