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	hartrees
Energy at 0K	-438.713921
Energy at 298.15K	-438.717790
HF Energy	-438.713921
Nuclear repulsion energy	56.139910

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'	3152	3042	7.53	62.16	0.75	0.86
2	A'	3058	2951	23.58	112.61	0.00	0.00
3	A'	2703	2609	5.89	118.38	0.34	0.51
4	A'	1499	1447	6.31	12.86	0.75	0.86
5	A'	1359	1311	11.78	2.18	0.48	0.65
6	A'	1100	1062	13.80	10.33	0.73	0.84
7	A'	794	766	0.41	7.27	0.42	0.59
8	A'	706	681	2.80	11.35	0.23	0.37
9	A"	3152	3041	9.34	68.94	0.75	0.86
10	A"	1488	1436	3.17	13.78	0.75	0.86
11	A"	970	936	4.35	3.99	0.75	0.86
12	A"	257	248	14.35	1.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.158	0.000
S2	-0.048	-0.667	0.000
H3	1.286	-0.829	0.000
H4	-1.098	1.457	0.000
H5	0.433	1.552	0.897
H6	0.433	1.552	-0.897

	C1	S2	H3	H4	H5	H6
C1		1.8257	2.3935	1.0916	1.0908	1.0908
S2	1.8257		1.3434	2.3694	2.4411	2.4411
H3	2.3935	1.3434		3.3026	2.6834	2.6834
H4	1.0916	2.3694	3.3026		1.7764	1.7764
H5	1.0908	2.4411	2.6834	1.7764		1.7938
H6	1.0908	2.4411	2.6834	1.7764	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.916	S2	C1	H4	105.860
S2	C1	H5	111.134	S2	C1	H6	111.134
H4	C1	H5	108.971	H4	C1	H6	108.971
H5	C1	H6	110.619

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.435
2	S	-0.242
3	H	0.165
4	H	0.175
5	H	0.169
6	H	0.169

	x	y	z	Total
	0.792	1.488	0.000	1.685
CHELPG
AIM
ESP

	x	y	z
x	4.105	-0.202	0.000
y	-0.202	5.187	0.000
z	0.000	0.000	3.675

<r²>	40.407
(<r²>)^1/2	6.357

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)