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	hartrees
Energy at 0K	-438.755745
Energy at 298.15K	-438.759581
HF Energy	-438.755745
Nuclear repulsion energy	56.080427

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'	3135	3031	7.56	62.96	0.75	0.86
2	A'	3053	2951	24.47	143.84	0.00	0.00
3	A'	2671	2582	5.30	130.07	0.29	0.44
4	A'	1489	1440	7.17	8.26	0.75	0.86
5	A'	1358	1313	6.33	0.54	0.49	0.66
6	A'	1095	1059	10.64	5.85	0.73	0.85
7	A'	797	770	0.50	6.13	0.36	0.53
8	A'	695	672	1.81	14.47	0.22	0.36
9	A"	3135	3031	8.90	66.70	0.75	0.86
10	A"	1477	1428	4.50	8.02	0.75	0.86
11	A"	973	940	4.71	2.38	0.75	0.86
12	A"	231	223	12.75	4.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.161	0.000
S2	-0.048	-0.669	0.000
H3	1.287	-0.836	0.000
H4	-1.093	1.463	0.000
H5	0.431	1.554	0.893
H6	0.431	1.554	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8303	2.4020	1.0877	1.0867	1.0867
S2	1.8303		1.3450	2.3742	2.4433	2.4433
H3	2.4020	1.3450		3.3085	2.6910	2.6910
H4	1.0877	2.3742	3.3085		1.7688	1.7688
H5	1.0867	2.4433	2.6910	1.7688		1.7851
H6	1.0867	2.4433	2.6910	1.7688	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.128	S2	C1	H4	106.093
S2	C1	H5	111.206	S2	C1	H6	111.206
H4	C1	H5	108.874	H4	C1	H6	108.874
H5	C1	H6	110.444

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYPultrafine/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	-0.282
2	S	-0.146
3	H	0.084
4	H	0.113
5	H	0.116
6	H	0.116

	x	y	z	Total
	0.720	1.371	0.000	1.549
CHELPG
AIM
ESP

	x	y	z
x	4.500	-0.216	0.000
y	-0.216	5.784	0.000
z	0.000	0.000	3.741

<r²>	40.747
(<r²>)^1/2	6.383

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)