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	hartrees
Energy at 0K	-438.686878
Energy at 298.15K	-438.690749
HF Energy	-438.686878
Nuclear repulsion energy	56.044448

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'	3181	3031	4.54	71.71	0.75	0.86
2	A'	3071	2926	24.64	135.05	0.00	0.01
3	A'	2712	2583	6.60	141.25	0.31	0.47
4	A'	1468	1398	8.03	13.28	0.75	0.86
5	A'	1347	1283	6.29	1.11	0.52	0.69
6	A'	1094	1042	12.76	11.32	0.72	0.84
7	A'	801	763	0.46	8.88	0.45	0.62
8	A'	726	692	2.58	12.47	0.25	0.40
9	A"	3178	3027	7.39	73.37	0.75	0.86
10	A"	1458	1389	5.56	14.11	0.75	0.86
11	A"	970	924	5.73	5.05	0.75	0.86
12	A"	250	238	17.79	9.00	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	1.295	-0.831	0.000
H4	-1.103	1.462	0.000
H5	0.434	1.556	0.901
H6	0.434	1.556	-0.901

	C1	S2	H3	H4	H5	H6
C1		1.8230	2.3981	1.0984	1.0979	1.0979
S2	1.8230		1.3529	2.3763	2.4475	2.4475
H3	2.3981	1.3529		3.3177	2.6931	2.6931
H4	1.0984	2.3763	3.3177		1.7845	1.7845
H5	1.0979	2.4475	2.6931	1.7845		1.8021
H6	1.0979	2.4475	2.6931	1.7845	1.8021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.956	S2	C1	H4	106.192
S2	C1	H5	111.410	S2	C1	H6	111.410
H4	C1	H5	108.680	H4	C1	H6	108.680
H5	C1	H6	110.312

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.198
2	S	-0.134
3	H	0.086
4	H	0.086
5	H	0.080
6	H	0.080

	x	y	z	Total
	0.850	1.362	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	4.006	-0.274	0.000
y	-0.274	5.033	0.000
z	0.000	0.000	2.908

<r²>	40.466
(<r²>)^1/2	6.361

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)