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	hartrees
Energy at 0K	-438.696777
Energy at 298.15K	-438.700664
HF Energy	-438.696777
Nuclear repulsion energy	56.222610

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'	3166	3166	9.25	68.60	0.75	0.86
2	A'	3072	3072	31.70	118.93	0.00	0.01
3	A'	2675	2675	13.59	152.46	0.38	0.56
4	A'	1510	1510	10.25	13.70	0.75	0.86
5	A'	1399	1399	6.48	1.88	0.73	0.85
6	A'	1122	1122	24.30	11.91	0.73	0.84
7	A'	813	813	1.25	7.28	0.47	0.64
8	A'	723	723	2.74	15.05	0.27	0.43
9	A"	3164	3164	12.21	73.01	0.75	0.86
10	A"	1502	1502	6.85	12.86	0.75	0.86
11	A"	1001	1001	13.07	4.31	0.75	0.86
12	A"	253	253	20.17	7.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.667	0.000
H3	1.289	-0.826	0.000
H4	-1.093	1.462	0.000
H5	0.430	1.553	0.893
H6	0.430	1.553	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8207	2.3891	1.0897	1.0892	1.0892
S2	1.8207		1.3460	2.3715	2.4404	2.4404
H3	2.3891	1.3460		3.3029	2.6827	2.6827
H4	1.0897	2.3715	3.3029		1.7686	1.7686
H5	1.0892	2.4404	2.6827	1.7686		1.7869
H6	1.0892	2.4404	2.6827	1.7686	1.7869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.807	S2	C1	H4	106.415
S2	C1	H5	111.503	S2	C1	H6	111.503
H4	C1	H5	108.516	H4	C1	H6	108.516
H5	C1	H6	110.228

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: wB97X-D/6-311G*

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	-0.797
2	S	-0.110
3	H	0.150
4	H	0.255
5	H	0.251
6	H	0.251

	x	y	z	Total
	0.970	1.502	0.000	1.788
CHELPG
AIM
ESP

	x	y	z
x	4.018	-0.197	0.000
y	-0.197	5.093	0.000
z	0.000	0.000	3.013

<r²>	40.669
(<r²>)^1/2	6.377

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)