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	hartrees
Energy at 0K	-438.542035
Energy at 298.15K	-438.545883
HF Energy	-438.542035
Nuclear repulsion energy	56.420703

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'	3159	3159	4.74	55.25	0.75	0.86
2	A'	3069	3069	21.60	161.69	0.00	0.01
3	A'	2712	2712	1.42	127.36	0.21	0.35
4	A'	1480	1480	8.34	4.28	0.75	0.86
5	A'	1350	1350	3.70	0.24	0.05	0.10
6	A'	1095	1095	10.35	1.79	0.62	0.76
7	A'	801	801	0.26	7.97	0.18	0.31
8	A'	728	728	1.69	11.52	0.18	0.30
9	A"	3160	3160	4.54	66.70	0.75	0.86
10	A"	1467	1467	5.17	4.14	0.75	0.86
11	A"	973	973	4.55	0.08	0.75	0.86
12	A"	235	235	11.83	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.149	0.000
S2	-0.048	-0.663	0.000
H3	1.285	-0.832	0.000
H4	-1.094	1.452	0.000
H5	0.430	1.545	0.894
H6	0.430	1.545	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8123	2.3881	1.0891	1.0880	1.0880
S2	1.8123		1.3438	2.3595	2.4297	2.4297
H3	2.3881	1.3438		3.2981	2.6800	2.6800
H4	1.0891	2.3595	3.2981		1.7692	1.7692
H5	1.0880	2.4297	2.6800	1.7692		1.7874
H6	1.0880	2.4297	2.6800	1.7692	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.229	S2	C1	H4	106.129
S2	C1	H5	111.344	S2	C1	H6	111.344
H4	C1	H5	108.706	H4	C1	H6	108.706
H5	C1	H6	110.452

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/daug-cc-pVTZ

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	-0.581
2	S	-0.451
3	H	0.160
4	H	0.365
5	H	0.253
6	H	0.253

	x	y	z	Total
	0.708	1.418	0.000	1.585
CHELPG
AIM
ESP

	x	y	z
x	5.050	-0.170	0.000
y	-0.170	6.375	0.000
z	0.000	0.000	5.033

<r²>	40.339
(<r²>)^1/2	6.351

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)