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	hartrees
Energy at 0K	-438.708416
Energy at 298.15K	-438.712264
HF Energy	-438.708416
Nuclear repulsion energy	55.871844

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'	3157	3039	7.61	67.34	0.75	0.86
2	A'	3064	2950	28.49	121.88	0.00	0.00
3	A'	2679	2579	14.52	144.53	0.33	0.50
4	A'	1492	1437	9.40	11.87	0.75	0.86
5	A'	1375	1324	9.07	1.40	0.75	0.86
6	A'	1103	1062	21.12	11.08	0.73	0.85
7	A'	801	771	1.33	8.58	0.42	0.59
8	A'	698	672	2.14	18.78	0.25	0.39
9	A"	3152	3035	8.40	77.89	0.75	0.86
10	A"	1481	1426	6.14	11.22	0.75	0.86
11	A"	979	943	6.00	2.81	0.75	0.86
12	A"	242	233	18.83	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.165	0.000
S2	-0.048	-0.672	0.000
H3	1.290	-0.836	0.000
H4	-1.097	1.469	0.000
H5	0.432	1.563	0.896
H6	0.432	1.563	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8368	2.4075	1.0919	1.0915	1.0915
S2	1.8368		1.3485	2.3841	2.4554	2.4554
H3	2.4075	1.3485		3.3187	2.7013	2.7013
H4	1.0919	2.3841	3.3187		1.7743	1.7743
H5	1.0915	2.4554	2.7013	1.7743		1.7912
H6	1.0915	2.4554	2.7013	1.7743	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.004	S2	C1	H4	106.184
S2	C1	H5	111.408	S2	C1	H6	111.408
H4	C1	H5	108.708	H4	C1	H6	108.708
H5	C1	H6	110.273

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.555
2	S	-0.051
3	H	0.063
4	H	0.182
5	H	0.181
6	H	0.181

	x	y	z	Total
	0.913	1.507	0.000	1.762
CHELPG
AIM
ESP

	x	y	z
x	4.131	-0.207	0.000
y	-0.207	5.434	0.000
z	0.000	0.000	4.191

<r²>	41.131
(<r²>)^1/2	6.413

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)