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	hartrees
Energy at 0K	-438.710615
Energy at 298.15K	-438.714460
HF Energy	-438.710615
Nuclear repulsion energy	56.047186

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'	3150	3040	6.44	59.27	0.75	0.86
2	A'	3060	2953	21.38	106.26	0.00	0.00
3	A'	2678	2584	5.57	114.58	0.34	0.51
4	A'	1486	1434	6.53	13.04	0.75	0.86
5	A'	1355	1308	10.23	2.00	0.51	0.67
6	A'	1097	1058	13.81	10.20	0.73	0.84
7	A'	796	769	0.42	6.69	0.44	0.61
8	A'	701	677	2.41	12.48	0.23	0.38
9	A"	3151	3041	7.70	65.11	0.75	0.86
10	A"	1474	1423	3.53	13.95	0.75	0.86
11	A"	969	935	4.71	3.98	0.75	0.86
12	A"	241	233	13.99	1.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.161	0.000
S2	-0.048	-0.669	0.000
H3	1.288	-0.835	0.000
H4	-1.097	1.462	0.000
H5	0.432	1.556	0.896
H6	0.432	1.556	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8294	2.4013	1.0915	1.0905	1.0905
S2	1.8294		1.3459	2.3749	2.4460	2.4460
H3	2.4013	1.3459		3.3109	2.6930	2.6930
H4	1.0915	2.3749	3.3109		1.7746	1.7746
H5	1.0905	2.4460	2.6930	1.7746		1.7918
H6	1.0905	2.4460	2.6930	1.7746	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.092	S2	C1	H4	106.017
S2	C1	H5	111.265	S2	C1	H6	111.265
H4	C1	H5	108.835	H4	C1	H6	108.835
H5	C1	H6	110.472

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.366
2	S	-0.244
3	H	0.156
4	H	0.155
5	H	0.149
6	H	0.149

	x	y	z	Total
	0.783	1.455	0.000	1.652
CHELPG
AIM
ESP

	x	y	z
x	4.093	-0.204	0.000
y	-0.204	5.172	0.000
z	0.000	0.000	3.644

<r²>	40.570
(<r²>)^1/2	6.369

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)