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	hartrees
Energy at 0K	-438.720876
Energy at 298.15K	-438.724724
HF Energy	-438.720876
Nuclear repulsion energy	56.365640

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'	3165	3165	5.66	53.86	0.75	0.86
2	A'	3075	3075	22.64	154.74	0.00	0.01
3	A'	2733	2733	2.12	125.21	0.22	0.36
4	A'	1494	1494	8.13	4.15	0.75	0.86
5	A'	1367	1367	3.99	0.48	0.04	0.09
6	A'	1101	1101	10.42	1.84	0.63	0.77
7	A'	804	804	0.34	6.63	0.18	0.31
8	A'	722	722	1.83	14.95	0.18	0.30
9	A"	3167	3167	5.39	62.44	0.75	0.86
10	A"	1482	1482	5.25	4.03	0.75	0.86
11	A"	981	981	4.30	0.08	0.75	0.86
12	A"	232	232	11.82	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.664	0.000
H3	1.282	-0.832	0.000
H4	-1.092	1.458	0.000
H5	0.432	1.545	0.892
H6	0.432	1.545	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8171	2.3893	1.0873	1.0863	1.0863
S2	1.8171		1.3405	2.3648	2.4306	2.4306
H3	2.3893	1.3405		3.2981	2.6778	2.6778
H4	1.0873	2.3648	3.2981		1.7676	1.7676
H5	1.0863	2.4306	2.6778	1.7676		1.7843
H6	1.0863	2.4306	2.6778	1.7676	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.191	S2	C1	H4	106.283
S2	C1	H5	111.174	S2	C1	H6	111.174
H4	C1	H5	108.821	H4	C1	H6	108.821
H5	C1	H6	110.430

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: wB97X-D/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	-0.886
2	S	-0.621
3	H	0.310
4	H	0.478
5	H	0.360
6	H	0.360

	x	y	z	Total
	0.722	1.430	0.000	1.602
CHELPG
AIM
ESP

	x	y	z
x	5.035	-0.162	0.000
y	-0.162	6.327	0.000
z	0.000	0.000	5.042

<r²>	40.368
(<r²>)^1/2	6.354

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)