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	hartrees
Energy at 0K	-438.563276
Energy at 298.15K	-438.567135
HF Energy	-438.444015
Nuclear repulsion energy	56.250614

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'	3164	3036	6.91	60.94	0.75	0.86
2	A'	3076	2952	23.50	140.41	0.00	0.00
3	A'	2717	2606	3.82	127.57	0.28	0.44
4	A'	1503	1442	6.87	8.10	0.75	0.86
5	A'	1369	1314	6.58	0.41	0.56	0.71
6	A'	1104	1059	10.73	5.55	0.73	0.85
7	A'	804	771	0.51	6.34	0.35	0.51
8	A'	713	684	1.79	14.36	0.22	0.36
9	A"	3166	3037	7.96	64.12	0.75	0.86
10	A"	1491	1430	4.34	7.84	0.75	0.86
11	A"	982	942	4.43	2.21	0.75	0.86
12	A"	236	227	13.08	4.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.157	0.000
S2	-0.048	-0.667	0.000
H3	1.282	-0.830	0.000
H4	-1.091	1.459	0.000
H5	0.431	1.550	0.891
H6	0.431	1.550	-0.891

	C1	S2	H3	H4	H5	H6
C1		1.8238	2.3910	1.0863	1.0852	1.0852
S2	1.8238		1.3402	2.3680	2.4365	2.4365
H3	2.3910	1.3402		3.2974	2.6798	2.6798
H4	1.0863	2.3680	3.2974		1.7663	1.7663
H5	1.0852	2.4365	2.6798	1.7663		1.7825
H6	1.0852	2.4365	2.6798	1.7663	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.981	S2	C1	H4	106.133
S2	C1	H5	111.215	S2	C1	H6	111.215
H4	C1	H5	108.854	H4	C1	H6	108.854
H5	C1	H6	110.427

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B2PLYP/cc-pVTZ

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	-0.304
2	S	-0.155
3	H	0.091
4	H	0.121
5	H	0.123
6	H	0.123

	x	y	z	Total
	0.733	1.366	0.000	1.551
CHELPG
AIM
ESP

	x	y	z
x	4.440	-0.211	0.001
y	-0.211	5.699	0.001
z	0.001	0.001	3.701

<r²>	40.585
(<r²>)^1/2	6.371

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)