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	hartrees
Energy at 0K	-438.537489
Energy at 298.15K	-438.541352
HF Energy	-438.537489
Nuclear repulsion energy	56.541758

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'	3160	3160	5.68	61.72	0.75	0.86
2	A'	3068	3068	21.88	151.15	0.00	0.00
3	A'	2716	2716	2.45	125.86	0.27	0.42
4	A'	1481	1481	8.32	8.40	0.75	0.86
5	A'	1354	1354	3.81	0.81	0.47	0.64
6	A'	1099	1099	11.45	5.10	0.71	0.83
7	A'	804	804	0.36	7.91	0.28	0.43
8	A'	731	731	1.51	9.09	0.24	0.39
9	A"	3160	3160	6.85	67.19	0.75	0.86
10	A"	1468	1468	5.19	9.63	0.75	0.86
11	A"	973	973	5.69	2.25	0.75	0.86
12	A"	242	242	14.16	3.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.145	0.000
S2	-0.048	-0.661	0.000
H3	1.283	-0.829	0.000
H4	-1.094	1.449	0.000
H5	0.429	1.545	0.893
H6	0.429	1.545	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8064	2.3806	1.0895	1.0884	1.0884
S2	1.8064		1.3411	2.3550	2.4272	2.4272
H3	2.3806	1.3411		3.2919	2.6761	2.6761
H4	1.0895	2.3550	3.2919		1.7680	1.7680
H5	1.0884	2.4272	2.6761	1.7680		1.7867
H6	1.0884	2.4272	2.6761	1.7680	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.179	S2	C1	H4	106.172
S2	C1	H5	111.539	S2	C1	H6	111.539
H4	C1	H5	108.546	H4	C1	H6	108.546
H5	C1	H6	110.327

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.270
2	S	-0.178
3	H	0.093
4	H	0.120
5	H	0.118
6	H	0.118

	x	y	z	Total
	0.737	1.390	0.000	1.573
CHELPG
AIM
ESP

	x	y	z
x	4.482	-0.203	0.000
y	-0.203	5.726	0.000
z	0.000	0.000	3.849

<r²>	40.123
(<r²>)^1/2	6.334

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)