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	hartrees
Energy at 0K	-438.703398
Energy at 298.15K	-438.707173
HF Energy	-438.703398
Nuclear repulsion energy	55.556216

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'	3061	3051	7.39	59.09	0.75	0.86
2	A'	2984	2974	24.79	166.41	0.01	0.01
3	A'	2582	2573	4.32	130.65	0.22	0.36
4	A'	1451	1446	6.96	4.30	0.75	0.86
5	A'	1315	1310	7.25	0.24	0.06	0.11
6	A'	1060	1057	8.98	1.99	0.62	0.77
7	A'	773	770	0.29	6.39	0.21	0.34
8	A'	653	651	1.73	16.39	0.17	0.29
9	A"	3061	3050	6.86	72.78	0.75	0.86
10	A"	1440	1435	3.78	4.07	0.75	0.86
11	A"	944	940	4.23	0.06	0.75	0.86
12	A"	219	218	9.46	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.175	0.000
S2	-0.048	-0.676	0.000
H3	1.297	-0.840	0.000
H4	-1.100	1.474	0.000
H5	0.434	1.567	0.898
H6	0.434	1.567	-0.898

	C1	S2	H3	H4	H5	H6
C1		1.8517	2.4228	1.0935	1.0925	1.0925
S2	1.8517		1.3551	2.3942	2.4642	2.4642
H3	2.4228	1.3551		3.3318	2.7098	2.7098
H4	1.0935	2.3942	3.3318		1.7806	1.7806
H5	1.0925	2.4642	2.7098	1.7806		1.7968
H6	1.0925	2.4642	2.7098	1.7806	1.7968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.921	S2	C1	H4	105.872
S2	C1	H5	111.005	S2	C1	H6	111.005
H4	C1	H5	109.085	H4	C1	H6	109.085
H5	C1	H6	110.645

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: BLYP/aug-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	-0.559
2	S	-0.100
3	H	0.076
4	H	0.198
5	H	0.192
6	H	0.192

	x	y	z	Total
	0.642	1.381	0.000	1.523
CHELPG
AIM
ESP

	x	y	z
x	5.270	-0.171	0.000
y	-0.171	6.769	0.000
z	0.000	0.000	5.310

<r²>	41.519
(<r²>)^1/2	6.444

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)