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	hartrees
Energy at 0K	-438.646658
Energy at 298.15K	-438.650518
HF Energy	-438.646658
Nuclear repulsion energy	56.288567

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'	3165	3043	5.02	59.61	0.75	0.86
2	A'	3066	2948	20.72	108.41	0.00	0.00
3	A'	2707	2602	4.04	114.93	0.34	0.51
4	A'	1480	1423	7.45	12.85	0.75	0.86
5	A'	1350	1298	7.21	2.23	0.52	0.68
6	A'	1095	1053	14.49	9.93	0.73	0.84
7	A'	800	770	0.37	7.66	0.41	0.58
8	A'	721	693	2.18	10.09	0.22	0.36
9	A"	3165	3042	6.23	65.89	0.75	0.86
10	A"	1468	1411	4.26	13.76	0.75	0.86
11	A"	969	931	5.35	3.74	0.75	0.86
12	A"	246	237	15.03	1.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.152	0.000
S2	-0.048	-0.665	0.000
H3	1.286	-0.830	0.000
H4	-1.097	1.454	0.000
H5	0.430	1.550	0.896
H6	0.430	1.550	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8171	2.3896	1.0919	1.0911	1.0911
S2	1.8171		1.3441	2.3646	2.4371	2.4371
H3	2.3896	1.3441		3.3013	2.6840	2.6840
H4	1.0919	2.3646	3.3013		1.7737	1.7737
H5	1.0911	2.4371	2.6840	1.7737		1.7924
H6	1.0911	2.4371	2.6840	1.7737	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.075	S2	C1	H4	106.049
S2	C1	H5	111.405	S2	C1	H6	111.405
H4	C1	H5	108.682	H4	C1	H6	108.682
H5	C1	H6	110.451

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/6-31G(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	-0.447
2	S	-0.248
3	H	0.172
4	H	0.179
5	H	0.172
6	H	0.172

	x	y	z	Total
	0.800	1.468	0.000	1.672
CHELPG
AIM
ESP

	x	y	z
x	4.095	-0.201	0.000
y	-0.201	5.144	0.000
z	0.000	0.000	3.670

<r²>	40.228
(<r²>)^1/2	6.343

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)