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	hartrees
Energy at 0K	-436.506831
Energy at 298.15K	-436.510661
HF Energy	-436.506831
Nuclear repulsion energy	54.851048

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'	3221	3075	2.40	57.20	0.75	0.86
2	A'	3116	2974	15.17	99.44	0.01	0.01
3	A'	2496	2383	32.16	139.06	0.38	0.55
4	A'	1545	1475	13.75	19.28	0.75	0.86
5	A'	1407	1343	2.94	1.22	0.60	0.75
6	A'	1110	1060	25.49	23.92	0.73	0.84
7	A'	803	767	2.87	13.03	0.70	0.82
8	A'	667	636	5.14	21.15	0.32	0.48
9	A"	3219	3073	5.93	59.72	0.75	0.86
10	A"	1545	1475	12.97	22.69	0.75	0.86
11	A"	994	949	9.45	11.14	0.75	0.86
12	A"	231	221	27.47	14.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.202	0.000
S2	-0.050	-0.688	0.000
H3	1.313	-0.841	0.000
H4	-1.100	1.491	0.000
H5	0.438	1.574	0.900
H6	0.438	1.574	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8898	2.4552	1.0892	1.0889	1.0889
S2	1.8898		1.3710	2.4190	2.4831	2.4831
H3	2.4552	1.3710		3.3553	2.7217	2.7217
H4	1.0892	2.4190	3.3553		1.7833	1.7833
H5	1.0889	2.4831	2.7217	1.7833		1.7993
H6	1.0889	2.4831	2.7217	1.7833	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.392	S2	C1	H4	105.408
S2	C1	H5	110.013	S2	C1	H6	110.013
H4	C1	H5	109.912	H4	C1	H6	109.912
H5	C1	H6	111.413

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: mPW1PW91/3-21G

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	-0.878
2	S	0.005
3	H	0.092
4	H	0.267
5	H	0.257
6	H	0.257

	x	y	z	Total
	1.157	1.681	0.000	2.041
CHELPG
AIM
ESP

	x	y	z
x	3.780	-0.298	0.000
y	-0.298	4.733	0.000
z	0.000	0.000	2.396

<r²>	42.152
(<r²>)^1/2	6.492

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)