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	hartrees
Energy at 0K	-436.458844
Energy at 298.15K	-436.462586
HF Energy	-436.458844
Nuclear repulsion energy	53.911701

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'	3116	3099	6.05	55.82	0.75	0.86
2	A'	3019	3003	17.33	101.80	0.01	0.01
3	A'	2364	2351	44.61	127.82	0.38	0.55
4	A'	1508	1500	9.98	19.28	0.75	0.86
5	A'	1350	1343	8.01	1.88	0.51	0.68
6	A'	1063	1057	20.39	24.94	0.74	0.85
7	A'	765	761	2.00	12.39	0.68	0.81
8	A'	603	600	5.37	19.28	0.32	0.49
9	A"	3112	3095	11.31	59.20	0.75	0.86
10	A"	1507	1499	8.64	22.81	0.75	0.86
11	A"	948	943	7.81	12.96	0.75	0.86
12	A"	217	216	21.51	15.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.230	0.000
S2	-0.050	-0.703	0.000
H3	1.332	-0.841	0.000
H4	-1.110	1.513	0.000
H5	0.443	1.598	0.907
H6	0.443	1.598	-0.907

	C1	S2	H3	H4	H5	H6
C1		1.9336	2.4905	1.0964	1.0963	1.0963
S2	1.9336		1.3889	2.4564	2.5226	2.5226
H3	2.4905	1.3889		3.3917	2.7506	2.7506
H4	1.0964	2.4564	3.3917		1.8003	1.8003
H5	1.0963	2.5226	2.7506	1.8003		1.8149
H6	1.0963	2.5226	2.7506	1.8003	1.8149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	95.713	S2	C1	H4	104.935
S2	C1	H5	109.607	S2	C1	H6	109.607
H4	C1	H5	110.370	H4	C1	H6	110.370
H5	C1	H6	111.729

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/3-21G

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	-0.004
3	H	0.072
4	H	0.227
5	H	0.219
6	H	0.219

	x	y	z	Total
	1.048	1.628	0.000	1.936
CHELPG
AIM
ESP

	x	y	z
x	3.850	-0.280	0.000
y	-0.280	4.904	0.000
z	0.000	0.000	2.411

<r²>	43.243
(<r²>)^1/2	6.576

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)