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	hartrees
Energy at 0K	-438.566768
Energy at 298.15K	-438.570620
HF Energy	-438.445165
Nuclear repulsion energy	56.240026

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'	3163	3040	5.82	54.36	0.75	0.86
2	A'	3076	2956	22.65	157.16	0.00	0.01
3	A'	2715	2609	2.09	127.68	0.21	0.35
4	A'	1504	1446	7.21	4.11	0.75	0.86
5	A'	1369	1316	6.07	0.43	0.05	0.10
6	A'	1104	1061	10.04	1.79	0.65	0.79
7	A'	804	772	0.34	6.44	0.20	0.33
8	A'	712	684	1.76	16.41	0.18	0.30
9	A"	3165	3042	5.28	64.15	0.75	0.86
10	A"	1491	1433	4.31	3.98	0.75	0.86
11	A"	983	945	3.97	0.08	0.75	0.86
12	A"	232	223	10.74	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.158	0.000
S2	-0.048	-0.667	0.000
H3	1.282	-0.832	0.000
H4	-1.092	1.459	0.000
H5	0.432	1.548	0.892
H6	0.432	1.548	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8245	2.3934	1.0864	1.0852	1.0852
S2	1.8245		1.3405	2.3681	2.4355	2.4355
H3	2.3934	1.3405		3.2992	2.6805	2.6805
H4	1.0864	2.3681	3.2992		1.7674	1.7674
H5	1.0852	2.4355	2.6805	1.7674		1.7835
H6	1.0852	2.4355	2.6805	1.7674	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.080	S2	C1	H4	106.094
S2	C1	H5	111.098	S2	C1	H6	111.098
H4	C1	H5	108.947	H4	C1	H6	108.947
H5	C1	H6	110.518

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/aug-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	-0.733
2	S	-0.169
3	H	0.122
4	H	0.269
5	H	0.256
6	H	0.256

	x	y	z	Total
	0.689	1.400	0.000	1.561
CHELPG
AIM
ESP

	x	y	z
x	5.022	-0.167	0.000
y	-0.167	6.390	-0.003
z	0.000	-0.003	5.013

<r²>	40.702
(<r²>)^1/2	6.380

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)