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	hartrees
Energy at 0K	-438.700701
Energy at 298.15K	-438.704493
HF Energy	-438.700701
Nuclear repulsion energy	55.614379

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'	3101	3101	10.29	59.04	0.75	0.86
2	A'	2999	2999	30.35	164.28	0.01	0.01
3	A'	2623	2623	6.23	128.17	0.22	0.36
4	A'	1424	1424	6.41	4.47	0.75	0.86
5	A'	1297	1297	8.42	0.14	0.30	0.47
6	A'	1058	1058	8.69	2.20	0.68	0.81
7	A'	777	777	0.32	7.56	0.20	0.33
8	A'	673	673	2.41	14.89	0.17	0.29
9	A"	3098	3098	10.22	72.37	0.75	0.86
10	A"	1414	1414	3.49	3.97	0.75	0.86
11	A"	940	940	4.54	0.13	0.75	0.86
12	A"	226	226	10.85	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.169	0.000
S2	-0.049	-0.674	0.000
H3	1.302	-0.832	0.000
H4	-1.106	1.473	0.000
H5	0.436	1.565	0.904
H6	0.436	1.565	-0.904

	C1	S2	H3	H4	H5	H6
C1		1.8433	2.4144	1.0999	1.0992	1.0992
S2	1.8433		1.3597	2.3930	2.4626	2.4626
H3	2.4144	1.3597		3.3331	2.7042	2.7042
H4	1.0999	2.3930	3.3331		1.7895	1.7895
H5	1.0992	2.4626	2.7042	1.7895		1.8077
H6	1.0992	2.4626	2.7042	1.7895	1.8077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.675	S2	C1	H4	106.017
S2	C1	H5	111.098	S2	C1	H6	111.098
H4	C1	H5	108.927	H4	C1	H6	108.927
H5	C1	H6	110.626

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B97D3/aug-cc-pVDZ

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	0.428
2	S	0.082
3	H	0.058
4	H	-0.195
5	H	-0.186
6	H	-0.186

	x	y	z	Total
	0.696	1.422	0.000	1.583
CHELPG
AIM
ESP

	x	y	z
x	5.114	-0.166	0.000
y	-0.166	6.579	0.000
z	0.000	0.000	5.086

<r²>	41.235
(<r²>)^1/2	6.421

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)