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	hartrees
Energy at 0K	-437.725614
Energy at 298.15K	-437.729568
HF Energy	-437.725614
Nuclear repulsion energy	56.239250

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'	3307	3003	9.98	78.58	0.75	0.86
2	A'	3207	2912	34.91	135.25	0.01	0.01
3	A'	2851	2589	8.89	158.72	0.32	0.49
4	A'	1585	1439	6.84	12.42	0.75	0.86
5	A'	1461	1327	11.93	0.08	0.71	0.83
6	A'	1186	1076	13.35	10.44	0.70	0.82
7	A'	849	771	0.93	6.57	0.55	0.71
8	A'	758	688	4.71	23.48	0.27	0.42
9	A"	3308	3004	14.36	79.67	0.75	0.86
10	A"	1573	1428	4.58	13.03	0.75	0.86
11	A"	1044	948	4.21	4.37	0.75	0.86
12	A"	265	240	17.71	8.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.157	0.000
S2	-0.048	-0.666	0.000
H3	1.279	-0.848	0.000
H4	-1.093	1.462	0.000
H5	0.434	1.549	0.893
H6	0.434	1.549	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8223	2.4039	1.0888	1.0881	1.0881
S2	1.8223		1.3396	2.3703	2.4361	2.4361
H3	2.4039	1.3396		3.3109	2.6935	2.6935
H4	1.0888	2.3703	3.3109		1.7716	1.7716
H5	1.0881	2.4361	2.6935	1.7716		1.7859
H6	1.0881	2.4361	2.6935	1.7716	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.807	S2	C1	H4	106.271
S2	C1	H5	111.134	S2	C1	H6	111.134
H4	C1	H5	108.938	H4	C1	H6	108.938
H5	C1	H6	110.300

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/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	-0.157
2	S	-0.126
3	H	0.070
4	H	0.074
5	H	0.069
6	H	0.069

	x	y	z	Total
	0.865	1.428	0.000	1.669
CHELPG
AIM
ESP

	x	y	z
x	3.918	-0.307	0.000
y	-0.307	5.006	0.000
z	0.000	0.000	2.852

<r²>	40.547
(<r²>)^1/2	6.368

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)