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	hartrees
Energy at 0K	-438.671347
Energy at 298.15K	-438.675101
HF Energy	-438.671347
Nuclear repulsion energy	55.193726

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'	3071	3066	8.15	60.24	0.75	0.86
2	A'	2981	2975	25.37	164.47	0.00	0.01
3	A'	2561	2556	5.51	133.77	0.22	0.37
4	A'	1410	1407	6.37	4.68	0.75	0.86
5	A'	1280	1278	8.48	0.15	0.25	0.40
6	A'	1043	1041	8.46	2.40	0.68	0.81
7	A'	761	760	0.31	7.63	0.21	0.35
8	A'	652	650	2.26	16.55	0.18	0.30
9	A"	3071	3065	7.66	73.72	0.75	0.86
10	A"	1401	1398	3.60	4.08	0.75	0.86
11	A"	924	923	4.57	0.12	0.75	0.86
12	A"	216	216	10.02	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.181	0.000
S2	-0.049	-0.680	0.000
H3	1.309	-0.841	0.000
H4	-1.110	1.483	0.000
H5	0.437	1.577	0.907
H6	0.437	1.577	-0.907

	C1	S2	H3	H4	H5	H6
C1		1.8616	2.4359	1.1029	1.1019	1.1019
S2	1.8616		1.3675	2.4096	2.4803	2.4803
H3	2.4359	1.3675		3.3544	2.7253	2.7253
H4	1.1029	2.4096	3.3544		1.7951	1.7951
H5	1.1019	2.4803	2.7253	1.7951		1.8131
H6	1.1019	2.4803	2.7253	1.7951	1.8131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.742	S2	C1	H4	105.887
S2	C1	H5	111.028	S2	C1	H6	111.028
H4	C1	H5	109.016	H4	C1	H6	109.016
H5	C1	H6	110.713

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/aug-cc-pVDZ

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	0.773
2	S	0.163
3	H	-0.019
4	H	-0.314
5	H	-0.301
6	H	-0.301

	x	y	z	Total
	0.671	1.395	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	5.206	-0.178	0.000
y	-0.178	6.747	0.000
z	0.000	0.000	5.158

<r²>	41.911
(<r²>)^1/2	6.474

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)