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	hartrees
Energy at 0K	-438.671869
Energy at 298.15K	-438.675629
HF Energy	-438.671869
Nuclear repulsion energy	55.195645

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'	3068	3068	8.50	61.55	0.75	0.86
2	A'	2978	2978	26.64	169.90	0.01	0.01
3	A'	2563	2563	5.32	136.03	0.21	0.35
4	A'	1410	1410	6.56	4.84	0.75	0.86
5	A'	1278	1278	7.90	0.36	0.08	0.15
6	A'	1043	1043	8.28	2.14	0.59	0.74
7	A'	761	761	0.29	7.13	0.20	0.34
8	A'	651	651	2.26	16.80	0.17	0.29
9	A"	3068	3068	8.20	75.18	0.75	0.86
10	A"	1401	1401	3.48	4.49	0.75	0.86
11	A"	924	924	4.17	0.11	0.75	0.86
12	A"	219	219	9.60	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.182	0.000
S2	-0.049	-0.680	0.000
H3	1.309	-0.839	0.000
H4	-1.110	1.483	0.000
H5	0.437	1.576	0.906
H6	0.437	1.576	-0.906

	C1	S2	H3	H4	H5	H6
C1		1.8620	2.4349	1.1026	1.1016	1.1016
S2	1.8620		1.3672	2.4090	2.4797	2.4797
H3	2.4349	1.3672		3.3529	2.7232	2.7232
H4	1.1026	2.4090	3.3529		1.7954	1.7954
H5	1.1016	2.4797	2.7232	1.7954		1.8130
H6	1.1016	2.4797	2.7232	1.7954	1.8130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.685	S2	C1	H4	105.840
S2	C1	H5	110.971	S2	C1	H6	110.971
H4	C1	H5	109.082	H4	C1	H6	109.082
H5	C1	H6	110.745

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/daug-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	1.096
2	S	0.108
3	H	-0.009
4	H	-0.353
5	H	-0.421
6	H	-0.421

	x	y	z	Total
	0.657	1.388	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	5.401	-0.181	0.000
y	-0.181	6.874	0.000
z	0.000	0.000	5.430

<r²>	41.908
(<r²>)^1/2	6.474

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)