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	hartrees
Energy at 0K	-438.745731
Energy at 298.15K	-438.749606
HF Energy	-438.745731
Nuclear repulsion energy	56.651444

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'	3170	3170	6.37	62.85	0.75	0.86
2	A'	3079	3079	22.96	151.31	0.00	0.00
3	A'	2723	2723	2.99	126.63	0.27	0.43
4	A'	1488	1488	7.80	8.58	0.75	0.86
5	A'	1358	1358	4.48	0.78	0.50	0.66
6	A'	1100	1100	11.29	5.32	0.72	0.83
7	A'	804	804	0.28	7.78	0.28	0.44
8	A'	730	730	1.54	9.72	0.25	0.40
9	A"	3170	3170	7.74	68.08	0.75	0.86
10	A"	1474	1474	4.78	9.83	0.75	0.86
11	A"	973	973	5.33	2.36	0.75	0.86
12	A"	250	250	13.37	3.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.144	0.000
S2	-0.047	-0.660	0.000
H3	1.280	-0.824	0.000
H4	-1.090	1.446	0.000
H5	0.428	1.542	0.890
H6	0.428	1.542	-0.890

	C1	S2	H3	H4	H5	H6
C1		1.8042	2.3732	1.0860	1.0850	1.0850
S2	1.8042		1.3371	2.3510	2.4224	2.4224
H3	2.3732	1.3371		3.2819	2.6671	2.6671
H4	1.0860	2.3510	3.2819		1.7627	1.7627
H5	1.0850	2.4224	2.6671	1.7627		1.7810
H6	1.0850	2.4224	2.6671	1.7627	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.015	S2	C1	H4	106.188
S2	C1	H5	111.511	S2	C1	H6	111.511
H4	C1	H5	108.571	H4	C1	H6	108.571
H5	C1	H6	110.321

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B1B95/Def2TZVPP

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	-0.301
2	S	-0.180
3	H	0.100
4	H	0.128
5	H	0.127
6	H	0.127

	x	y	z	Total
	0.714	1.370	0.000	1.545
CHELPG
AIM
ESP

	x	y	z
x	4.461	-0.203	0.000
y	-0.203	5.708	0.000
z	0.000	0.000	3.827

<r²>	39.994
(<r²>)^1/2	6.324

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B1B95/Def2TZVPP

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)