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	hartrees
Energy at 0K	-438.727018
Energy at 298.15K	-438.730837
HF Energy	-438.727018
Nuclear repulsion energy	55.727701

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'	3145	3145	7.23	58.73	0.75	0.86
2	A'	3052	3052	25.39	161.82	0.00	0.01
3	A'	2658	2658	3.69	133.35	0.21	0.35
4	A'	1449	1449	7.15	4.66	0.75	0.86
5	A'	1322	1322	6.43	0.39	0.04	0.08
6	A'	1078	1078	9.25	2.02	0.63	0.77
7	A'	786	786	0.31	7.02	0.20	0.33
8	A'	692	692	2.37	16.72	0.18	0.31
9	A"	3147	3147	7.07	70.04	0.75	0.86
10	A"	1440	1440	4.19	4.41	0.75	0.86
11	A"	955	955	4.15	0.13	0.75	0.86
12	A"	228	228	10.83	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.168	0.000
S2	-0.048	-0.673	0.000
H3	1.298	-0.838	0.000
H4	-1.102	1.471	0.000
H5	0.435	1.562	0.900
H6	0.435	1.562	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8405	2.4160	1.0961	1.0951	1.0951
S2	1.8405		1.3562	2.3884	2.4573	2.4573
H3	2.4160	1.3562		3.3301	2.7052	2.7052
H4	1.0961	2.3884	3.3301		1.7831	1.7831
H5	1.0951	2.4573	2.7052	1.7831		1.8007
H6	1.0951	2.4573	2.7052	1.7831	1.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.022	S2	C1	H4	106.045
S2	C1	H5	111.101	S2	C1	H6	111.101
H4	C1	H5	108.926	H4	C1	H6	108.926
H5	C1	H6	110.595

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/daug-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	0.935
2	S	0.113
3	H	-0.006
4	H	-0.298
5	H	-0.372
6	H	-0.372

	x	y	z	Total
	0.696	1.412	0.000	1.574
CHELPG
AIM
ESP

	x	y	z
x	5.192	-0.178	0.000
y	-0.178	6.577	0.000
z	0.000	0.000	5.173

<r²>	41.231
(<r²>)^1/2	6.421

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)