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	hartrees
Energy at 0K	-438.671133
Energy at 298.15K	-438.675010
HF Energy	-438.671133
Nuclear repulsion energy	56.203654

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'	3191	3191	6.54	65.23	0.75	0.86
2	A'	3088	3088	23.91	113.47	0.00	0.01
3	A'	2741	2741	14.99	134.02	0.37	0.55
4	A'	1506	1506	9.32	17.40	0.75	0.86
5	A'	1393	1393	5.61	3.58	0.51	0.67
6	A'	1118	1118	21.28	16.95	0.71	0.83
7	A'	813	813	1.07	9.34	0.55	0.71
8	A'	729	729	2.47	13.71	0.28	0.44
9	A"	3188	3188	9.15	70.50	0.75	0.86
10	A"	1496	1496	6.62	19.42	0.75	0.86
11	A"	995	995	6.49	7.02	0.75	0.86
12	A"	247	247	19.88	4.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.155	0.000
S2	-0.048	-0.667	0.000
H3	1.284	-0.830	0.000
H4	-1.094	1.463	0.000
H5	0.432	1.553	0.894
H6	0.432	1.553	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8219	2.3909	1.0910	1.0906	1.0906
S2	1.8219		1.3423	2.3734	2.4413	2.4413
H3	2.3909	1.3423		3.3045	2.6847	2.6847
H4	1.0910	2.3734	3.3045		1.7718	1.7718
H5	1.0906	2.4413	2.6847	1.7718		1.7890
H6	1.0906	2.4413	2.6847	1.7718	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.992	S2	C1	H4	106.420
S2	C1	H5	111.420	S2	C1	H6	111.420
H4	C1	H5	108.614	H4	C1	H6	108.614
H5	C1	H6	110.205

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: wB97X-D/6-31G**

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	-0.522
2	S	-0.048
3	H	0.070
4	H	0.170
5	H	0.165
6	H	0.165

	x	y	z	Total
	0.928	1.506	0.000	1.769
CHELPG
AIM
ESP

	x	y	z
x	3.870	-0.240	0.000
y	-0.240	4.774	0.000
z	0.000	0.000	3.141

<r²>	40.423
(<r²>)^1/2	6.358

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)