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	hartrees
Energy at 0K	-436.397220
Energy at 298.15K	-436.401114
HF Energy	-436.320991
Nuclear repulsion energy	55.964088

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'	3179	3179	6.21	58.85	0.75	0.86
2	A'	3098	3098	20.63	96.64	0.00	0.01
3	A'	2731	2731	13.63	115.99	0.37	0.55
4	A'	1576	1576	10.81	21.32	0.75	0.86
5	A'	1448	1448	3.52	4.68	0.50	0.67
6	A'	1152	1152	22.09	19.29	0.73	0.84
7	A'	837	837	1.34	7.81	0.64	0.78
8	A'	700	700	2.43	15.22	0.30	0.46
9	A"	3180	3180	9.70	63.51	0.75	0.86
10	A"	1568	1568	8.31	23.93	0.75	0.86
11	A"	1026	1026	8.39	8.50	0.75	0.86
12	A"	252	252	19.56	7.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.164	0.000
S2	-0.048	-0.671	0.000
H3	1.285	-0.825	0.000
H4	-1.094	1.473	0.000
H5	0.435	1.557	0.894
H6	0.435	1.557	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8350	2.3940	1.0910	1.0899	1.0899
S2	1.8350		1.3423	2.3859	2.4494	2.4494
H3	2.3940	1.3423		3.3077	2.6823	2.6823
H4	1.0910	2.3859	3.3077		1.7737	1.7737
H5	1.0899	2.4494	2.6823	1.7737		1.7880
H6	1.0899	2.4494	2.6823	1.7737	1.7880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.553	S2	C1	H4	106.464
S2	C1	H5	111.169	S2	C1	H6	111.169
H4	C1	H5	108.845	H4	C1	H6	108.845
H5	C1	H6	110.227

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)