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	hartrees
Energy at 0K	-436.416812
Energy at 298.15K	-436.420720
HF Energy	-436.416812
Nuclear repulsion energy	56.154632

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'	3173	3047	4.24	60.23	0.75	0.86
2	A'	3083	2961	19.44	102.99	0.00	0.01
3	A'	2720	2612	11.62	118.05	0.37	0.54
4	A'	1551	1489	14.31	21.44	0.75	0.86
5	A'	1429	1372	1.17	5.70	0.48	0.65
6	A'	1142	1097	25.20	19.01	0.72	0.84
7	A'	834	801	1.29	8.87	0.60	0.75
8	A'	721	692	2.18	12.14	0.30	0.46
9	A"	3174	3048	7.29	65.94	0.75	0.86
10	A"	1544	1483	11.27	24.13	0.75	0.86
11	A"	1015	974	11.35	8.28	0.75	0.86
12	A"	256	246	21.86	7.65	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	1.289	-0.821	0.000
H4	-1.097	1.466	0.000
H5	0.433	1.554	0.896
H6	0.433	1.554	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8221	2.3856	1.0940	1.0929	1.0929
S2	1.8221		1.3457	2.3771	2.4432	2.4432
H3	2.3856	1.3457		3.3047	2.6786	2.6786
H4	1.0940	2.3771	3.3047		1.7757	1.7757
H5	1.0929	2.4432	2.6786	1.7757		1.7925
H6	1.0929	2.4432	2.6786	1.7757	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.558	S2	C1	H4	106.517
S2	C1	H5	111.417	S2	C1	H6	111.417
H4	C1	H5	108.579	H4	C1	H6	108.579
H5	C1	H6	110.185

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/3-21G

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	-0.817
2	S	-0.075
3	H	0.141
4	H	0.255
5	H	0.248
6	H	0.248

	x	y	z	Total
	0.939	1.474	0.000	1.748
CHELPG
AIM
ESP

	x	y	z
x	3.692	-0.241	0.000
y	-0.241	4.501	0.000
z	0.000	0.000	2.727

<r²>	40.557
(<r²>)^1/2	6.368

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)