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	hartrees
Energy at 0K	-438.752445
Energy at 298.15K	-438.756282
HF Energy	-438.752445
Nuclear repulsion energy	56.211587

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'	3130	3130	6.53	55.89	0.75	0.86
2	A'	3049	3049	23.15	138.90	0.00	0.01
3	A'	2678	2678	2.56	121.13	0.25	0.40
4	A'	1491	1491	7.74	4.72	0.75	0.86
5	A'	1360	1360	5.27	0.31	0.09	0.17
6	A'	1098	1098	11.07	2.42	0.72	0.84
7	A'	800	800	0.33	6.13	0.23	0.38
8	A'	698	698	1.54	15.59	0.18	0.31
9	A"	3131	3131	6.10	67.89	0.75	0.86
10	A"	1478	1478	4.60	4.61	0.75	0.86
11	A"	973	973	4.65	0.19	0.75	0.86
12	A"	231	231	10.89	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.157	0.000
S2	-0.048	-0.667	0.000
H3	1.283	-0.837	0.000
H4	-1.093	1.459	0.000
H5	0.430	1.552	0.892
H6	0.430	1.552	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8242	2.3976	1.0877	1.0866	1.0866
S2	1.8242		1.3418	2.3690	2.4389	2.4389
H3	2.3976	1.3418		3.3041	2.6888	2.6888
H4	1.0877	2.3690	3.3041		1.7678	1.7678
H5	1.0866	2.4389	2.6888	1.7678		1.7847
H6	1.0866	2.4389	2.6888	1.7678	1.7847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.275	S2	C1	H4	106.111
S2	C1	H5	111.291	S2	C1	H6	111.291
H4	C1	H5	108.788	H4	C1	H6	108.788
H5	C1	H6	110.420

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	-0.393
2	S	-0.253
3	H	0.136
4	H	0.167
5	H	0.172
6	H	0.172

	x	y	z	Total
	0.686	1.388	0.000	1.549
CHELPG
AIM
ESP

	x	y	z
x	4.807	-0.167	0.000
y	-0.167	6.217	0.000
z	0.000	0.000	4.882

<r²>	40.725
(<r²>)^1/2	6.382

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)