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	hartrees
Energy at 0K	-438.721806
Energy at 298.15K	-438.725670
HF Energy	-438.721806
Nuclear repulsion energy	56.221172

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'	3185	3051	5.93	56.28	0.75	0.86
2	A'	3082	2952	23.54	157.25	0.00	0.01
3	A'	2706	2592	2.59	128.69	0.22	0.36
4	A'	1450	1389	7.40	4.56	0.75	0.86
5	A'	1325	1269	5.20	0.13	0.25	0.40
6	A'	1081	1036	9.88	2.21	0.70	0.82
7	A'	796	762	0.19	9.20	0.19	0.32
8	A'	724	693	2.23	12.16	0.19	0.31
9	A"	3186	3052	5.80	67.49	0.75	0.86
10	A"	1440	1380	4.64	4.14	0.75	0.86
11	A"	957	917	4.65	0.14	0.75	0.86
12	A"	249	238	11.95	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.665	0.000
H3	1.292	-0.829	0.000
H4	-1.098	1.457	0.000
H5	0.431	1.551	0.898
H6	0.431	1.551	-0.898

	C1	S2	H3	H4	H5	H6
C1		1.8180	2.3923	1.0935	1.0926	1.0926
S2	1.8180		1.3504	2.3677	2.4383	2.4383
H3	2.3923	1.3504		3.3075	2.6852	2.6852
H4	1.0935	2.3677	3.3075		1.7758	1.7758
H5	1.0926	2.4383	2.6852	1.7758		1.7959
H6	1.0926	2.4383	2.6852	1.7758	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.953	S2	C1	H4	106.131
S2	C1	H5	111.354	S2	C1	H6	111.354
H4	C1	H5	108.644	H4	C1	H6	108.644
H5	C1	H6	110.546

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B1B95/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	0.356
2	S	0.098
3	H	0.068
4	H	-0.180
5	H	-0.172
6	H	-0.172

	x	y	z	Total
	0.719	1.418	0.000	1.590
CHELPG
AIM
ESP

	x	y	z
x	4.937	-0.173	0.000
y	-0.173	6.301	0.000
z	0.000	0.000	4.849

<r²>	40.532
(<r²>)^1/2	6.366

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)