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	hartrees
Energy at 0K	-438.653717
Energy at 298.15K	-438.657508
HF Energy	-438.653717
Nuclear repulsion energy	55.521857

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'	3074	3057	7.99	59.39	0.75	0.86
2	A'	2987	2971	22.21	109.34	0.00	0.00
3	A'	2584	2570	7.95	113.38	0.34	0.51
4	A'	1448	1440	5.88	13.64	0.75	0.86
5	A'	1313	1306	12.90	2.90	0.46	0.63
6	A'	1062	1057	12.68	11.06	0.74	0.85
7	A'	773	768	0.36	6.68	0.44	0.61
8	A'	662	658	2.44	11.84	0.23	0.38
9	A"	3073	3057	9.49	65.82	0.75	0.86
10	A"	1437	1430	2.82	14.57	0.75	0.86
11	A"	939	934	4.66	4.62	0.75	0.86
12	A"	234	233	12.96	2.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.174	0.000
S2	-0.048	-0.676	0.000
H3	1.299	-0.837	0.000
H4	-1.105	1.473	0.000
H5	0.435	1.570	0.902
H6	0.435	1.570	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8499	2.4203	1.0981	1.0972	1.0972
S2	1.8499		1.3571	2.3948	2.4680	2.4680
H3	2.4203	1.3571		3.3338	2.7114	2.7114
H4	1.0981	2.3948	3.3338		1.7870	1.7870
H5	1.0972	2.4680	2.7114	1.7870		1.8043
H6	1.0972	2.4680	2.7114	1.7870	1.8043

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.790	S2	C1	H4	105.807
S2	C1	H5	111.153	S2	C1	H6	111.153
H4	C1	H5	108.979	H4	C1	H6	108.979
H5	C1	H6	110.614

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.315
2	S	-0.244
3	H	0.147
4	H	0.141
5	H	0.135
6	H	0.135

	x	y	z	Total
	0.758	1.444	0.000	1.631
CHELPG
AIM
ESP

	x	y	z
x	4.168	-0.202	0.000
y	-0.202	5.301	0.000
z	0.000	0.000	3.691

<r²>	41.136
(<r²>)^1/2	6.414

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)