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	hartrees
Energy at 0K	-436.260768
Energy at 298.15K	-436.264574
HF Energy	-436.209567
Nuclear repulsion energy	54.535670

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'	3223	3223	3.61	56.15	0.75	0.86
2	A'	3124	3124	16.11	94.45	0.01	0.02
3	A'	2475	2475	35.37	138.09	0.38	0.55
4	A'	1566	1566	10.39	19.30	0.75	0.86
5	A'	1416	1416	6.84	0.87	0.64	0.78
6	A'	1109	1109	22.77	24.34	0.73	0.84
7	A'	795	795	2.88	12.48	0.71	0.83
8	A'	643	643	5.03	23.85	0.31	0.48
9	A"	3222	3222	7.54	58.01	0.75	0.86
10	A"	1563	1563	9.80	22.70	0.75	0.86
11	A"	994	994	7.01	11.42	0.75	0.86
12	A"	224	224	23.82	15.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	1.214	0.000
S2	-0.050	-0.694	0.000
H3	1.313	-0.846	0.000
H4	-1.099	1.501	0.000
H5	0.440	1.582	0.898
H6	0.440	1.582	-0.898

	C1	S2	H3	H4	H5	H6
C1		1.9085	2.4704	1.0875	1.0871	1.0871
S2	1.9085		1.3716	2.4329	2.4956	2.4956
H3	2.4704	1.3716		3.3655	2.7324	2.7324
H4	1.0875	2.4329	3.3655		1.7833	1.7833
H5	1.0871	2.4956	2.7324	1.7833		1.7969
H6	1.0871	2.4956	2.7324	1.7833	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.351	S2	C1	H4	105.284
S2	C1	H5	109.774	S2	C1	H6	109.774
H4	C1	H5	110.180	H4	C1	H6	110.180
H5	C1	H6	111.467

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/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	-0.776
2	S	0.010
3	H	0.072
4	H	0.237
5	H	0.228
6	H	0.228

	x	y	z	Total
	1.096	1.637	0.000	1.970
CHELPG
AIM
ESP

	x	y	z
x	3.779	-0.310	0.001
y	-0.310	4.799	0.001
z	0.001	0.001	2.368

<r²>	42.704
(<r²>)^1/2	6.535

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)