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	hartrees
Energy at 0K	-438.705657
Energy at 298.15K	-438.709509
HF Energy	-438.705657
Nuclear repulsion energy	55.897002

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	3041	7.88	64.17	0.75	0.86
2	A'	3070	2950	24.74	114.91	0.00	0.01
3	A'	2679	2574	17.22	133.27	0.37	0.54
4	A'	1502	1443	8.25	17.24	0.75	0.86
5	A'	1379	1325	9.68	4.23	0.46	0.63
6	A'	1107	1064	20.49	17.07	0.72	0.84
7	A'	802	770	0.91	8.90	0.55	0.71
8	A'	700	673	2.57	13.43	0.29	0.45
9	A"	3162	3038	10.74	70.26	0.75	0.86
10	A"	1491	1433	5.25	19.22	0.75	0.86
11	A"	982	944	6.23	7.62	0.75	0.86
12	A"	244	234	17.86	4.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.164	0.000
S2	-0.048	-0.671	0.000
H3	1.290	-0.836	0.000
H4	-1.096	1.468	0.000
H5	0.432	1.562	0.895
H6	0.432	1.562	-0.895

	C1	S2	H3	H4	H5	H6
C1		1.8359	2.4068	1.0914	1.0910	1.0910
S2	1.8359		1.3485	2.3824	2.4539	2.4539
H3	2.4068	1.3485		3.3172	2.7000	2.7000
H4	1.0914	2.3824	3.3172		1.7738	1.7738
H5	1.0910	2.4539	2.7000	1.7738		1.7908
H6	1.0910	2.4539	2.7000	1.7738	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.004	S2	C1	H4	106.139
S2	C1	H5	111.390	S2	C1	H6	111.390
H4	C1	H5	108.734	H4	C1	H6	108.734
H5	C1	H6	110.303

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/6-31G**

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	-0.459
2	S	-0.046
3	H	0.061
4	H	0.151
5	H	0.146
6	H	0.146

	x	y	z	Total
	0.886	1.477	0.000	1.723
CHELPG
AIM
ESP

	x	y	z
x	3.876	-0.242	0.000
y	-0.242	4.851	0.000
z	0.000	0.000	3.129

<r²>	40.808
(<r²>)^1/2	6.388

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)