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	hartrees
Energy at 0K	-437.730379
Energy at 298.15K	-437.734318
HF Energy	-437.730379
Nuclear repulsion energy	56.219781

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'	3291	2997	11.91	57.93	0.75	0.86
2	A'	3198	2912	33.48	146.02	0.00	0.00
3	A'	2846	2592	4.01	133.22	0.24	0.39
4	A'	1576	1435	6.72	4.29	0.75	0.85
5	A'	1455	1325	10.03	1.40	0.18	0.31
6	A'	1178	1073	11.15	1.93	0.74	0.85
7	A'	845	769	0.76	5.09	0.24	0.39
8	A'	757	689	4.72	25.62	0.21	0.35
9	A"	3295	3001	11.39	66.08	0.75	0.86
10	A"	1563	1424	4.59	3.94	0.75	0.86
11	A"	1040	947	3.28	0.12	0.75	0.86
12	A"	253	230	13.56	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.159	0.000
S2	-0.048	-0.666	0.000
H3	1.278	-0.853	0.000
H4	-1.092	1.464	0.000
H5	0.434	1.547	0.893
H6	0.434	1.547	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8246	2.4094	1.0876	1.0864	1.0864
S2	1.8246		1.3392	2.3717	2.4345	2.4345
H3	2.4094	1.3392		3.3142	2.6962	2.6962
H4	1.0876	2.3717	3.3142		1.7699	1.7699
H5	1.0864	2.4345	2.6962	1.7699		1.7853
H6	1.0864	2.4345	2.6962	1.7699	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	98.030	S2	C1	H4	106.290
S2	C1	H5	110.951	S2	C1	H6	110.951
H4	C1	H5	109.008	H4	C1	H6	109.008
H5	C1	H6	110.510

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/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	0.016
2	S	0.107
3	H	0.098
4	H	-0.078
5	H	-0.071
6	H	-0.071

	x	y	z	Total
	0.804	1.535	0.000	1.732
CHELPG
AIM
ESP

	x	y	z
x	4.739	-0.183	0.000
y	-0.183	6.088	0.000
z	0.000	0.000	4.641

<r²>	40.746
(<r²>)^1/2	6.383

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)