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	hartrees
Energy at 0K	-438.675484
Energy at 298.15K	-438.679351
HF Energy	-438.675484
Nuclear repulsion energy	56.174088

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'	3154	3038	6.81	66.84	0.75	0.86
2	A'	3061	2948	27.60	130.89	0.00	0.00
3	A'	2691	2591	6.24	146.20	0.36	0.53
4	A'	1480	1425	9.29	12.28	0.75	0.86
5	A'	1367	1316	7.92	2.17	0.64	0.78
6	A'	1100	1059	21.81	10.58	0.72	0.84
7	A'	805	775	0.91	7.77	0.45	0.62
8	A'	714	688	2.42	12.67	0.27	0.42
9	A"	3152	3036	9.37	71.87	0.75	0.86
10	A"	1470	1416	6.09	11.72	0.75	0.86
11	A"	982	945	12.25	3.90	0.75	0.86
12	A"	246	237	17.94	7.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.667	0.000
H3	1.290	-0.830	0.000
H4	-1.096	1.458	0.000
H5	0.429	1.555	0.895
H6	0.429	1.555	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8226	2.3940	1.0905	1.0900	1.0900
S2	1.8226		1.3474	2.3694	2.4425	2.4425
H3	2.3940	1.3474		3.3053	2.6889	2.6889
H4	1.0905	2.3694	3.3053		1.7705	1.7705
H5	1.0900	2.4425	2.6889	1.7705		1.7900
H6	1.0900	2.4425	2.6889	1.7705	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.949	S2	C1	H4	106.108
S2	C1	H5	111.500	S2	C1	H6	111.500
H4	C1	H5	108.578	H4	C1	H6	108.578
H5	C1	H6	110.402

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/6-311G**

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	-0.504
2	S	-0.065
3	H	0.084
4	H	0.161
5	H	0.162
6	H	0.162

	x	y	z	Total
	0.911	1.473	0.000	1.732
CHELPG
AIM
ESP

	x	y	z
x	4.101	-0.206	0.000
y	-0.206	5.238	0.000
z	0.000	0.000	3.123

<r²>	40.683
(<r²>)^1/2	6.378

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/6-311G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)