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	hartrees
Energy at 0K	-44.002355
Energy at 298.15K	-44.013925
HF Energy	-43.209143
Nuclear repulsion energy	135.393426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3012	77.67
2	A	3148	2999	14.61
3	A	3141	2993	3.50
4	A	3130	2982	16.48
5	A	3094	2948	43.52
6	A	3083	2938	35.52
7	A	3081	2936	45.01
8	A	3075	2929	9.30
9	A	3073	2928	10.31
10	A	2700	2572	8.61
11	A	1556	1483	1.16
12	A	1533	1460	6.09
13	A	1530	1458	4.07
14	A	1518	1446	1.17
15	A	1384	1319	6.70
16	A	1373	1308	0.64
17	A	1354	1290	0.65
18	A	1352	1288	1.06
19	A	1301	1240	11.28
20	A	1292	1231	4.47
21	A	1268	1208	2.06
22	A	1251	1192	4.79
23	A	1212	1155	0.84
24	A	1190	1134	4.51
25	A	1141	1087	0.67
26	A	1078	1027	0.88
27	A	1000	953	0.53
28	A	988	941	0.02
29	A	972	927	3.55
30	A	957	912	0.06
31	A	908	865	2.33
32	A	883	841	6.13
33	A	835	795	5.22
34	A	823	784	0.34
35	A	750	715	0.87
36	A	617	588	0.42
37	A	468	446	0.41
38	A	374	356	1.12
39	A	253	241	4.85
40	A	194	185	19.84
41	A	166	158	0.63
42	A	42	40	0.07

Atom	x (Å)	y (Å)	z (Å)
H1	-2.188	1.282	-0.718
H2	-1.855	1.211	1.014
C3	-1.535	0.830	0.037
H4	-2.221	-1.101	-0.810
H5	-2.046	-1.111	0.945
C6	-1.603	-0.733	0.016
H7	0.107	-1.399	-1.181
H8	0.064	-2.145	0.429
C9	-0.135	-1.221	-0.125
H10	0.252	2.132	0.246
H11	0.170	1.233	-1.284
C12	-0.046	1.179	-0.209
H13	0.659	0.006	1.477
C14	0.698	-0.029	0.379
H15	2.863	0.992	0.342
S16	2.447	-0.200	-0.142

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7648	1.0955	2.3848	2.9170	2.2225	3.5589	4.2576	3.2905	2.7576	2.4251	2.2034	3.8141	3.3538	5.1694	4.8994
H2	1.7648		1.0966	2.9678	2.3312	2.1997	3.9343	3.9099	3.1888	2.4242	3.0625	2.1834	2.8257	2.9078	4.7707	4.6721
C3	1.0955	1.0966		2.2173	2.2029	1.5644	3.0241	3.3997	2.4879	2.2208	2.1936	1.5486	2.7503	2.4163	4.4117	4.1162
H4	2.3848	2.9678	2.2173		1.7633	1.0954	2.3761	2.8013	2.1990	4.2052	3.3745	3.2080	3.8410	3.3295	5.6179	4.8005
H5	2.9170	2.3312	2.2029	1.7633		1.0960	3.0395	2.4061	2.1930	4.0359	3.9205	3.2524	2.9753	3.0036	5.3750	4.7113
C6	2.2225	2.1997	1.5644	1.0954	1.0960		2.1913	2.2235	1.5535	3.4209	2.9492	2.4763	2.7927	2.4338	4.7992	4.0877
H7	3.5589	3.9343	3.0241	2.3761	3.0395	2.1913		1.7750	1.0982	3.8109	2.6343	2.7597	3.0572	2.1593	3.9543	2.8268
H8	4.2576	3.9099	3.3997	2.8013	2.4061	2.2235	1.7750		1.0955	4.2846	3.7883	3.3866	2.4659	2.2094	4.2048	3.1275
C9	3.2905	3.1888	2.4879	2.1990	2.1930	1.5535	1.0982	1.0955		3.3951	2.7304	2.4033	2.1686	1.5392	3.7556	2.7760
H10	2.7576	2.4242	2.2208	4.2052	4.0359	3.4209	3.8109	4.2846	3.3951		1.7763	1.0969	2.4895	2.2100	2.8508	3.2255
H11	2.4251	3.0625	2.1936	3.3745	3.9205	2.9492	2.6343	3.7883	2.7304	1.7763		1.0975	3.0601	2.1533	3.1558	2.9225
C12	2.2034	2.1834	1.5486	3.2080	3.2524	2.4763	2.7597	3.3866	2.4033	1.0969	1.0975		2.1716	1.5362	2.9675	2.8500
H13	3.8141	2.8257	2.7503	3.8410	2.9753	2.7927	3.0572	2.4659	2.1686	2.4895	3.0601	2.1716		1.0986	2.6676	2.4204
C14	3.3538	2.9078	2.4163	3.3295	3.0036	2.4338	2.1593	2.2094	1.5392	2.2100	2.1533	1.5362	1.0986		2.3942	1.8328
H15	5.1694	4.7707	4.4117	5.6179	5.3750	4.7992	3.9543	4.2048	3.7556	2.8508	3.1558	2.9675	2.6676	2.3942		1.3528
S16	4.8994	4.6721	4.1162	4.8005	4.7113	4.0877	2.8268	3.1275	2.7760	3.2255	2.9225	2.8500	2.4204	1.8328	1.3528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.232	H1	C3	C6	112.144
H1	C3	C12	111.737	H2	C3	C6	110.270
H2	C3	C12	110.088	C3	C6	H4	111.735
C3	C6	H5	110.557	C3	C6	C9	105.866
C3	C12	H10	113.065	C3	C12	H11	110.842
C3	C12	C14	103.130	H4	C6	H5	107.155
H4	C6	C9	111.043	H5	C6	C9	110.536
C6	C3	C12	105.402	C6	C9	H7	110.271
C6	C9	H8	113.006	C6	C9	C14	103.799
H7	C9	H8	108.019	H7	C9	C14	108.765
H8	C9	C14	112.894	C9	C14	C12	102.786
C9	C14	H13	109.462	C9	C14	S16	110.517
H10	C12	H11	108.085	H10	C12	C14	113.081
H11	C12	C14	108.541	C12	C14	H13	109.901
C12	C14	S16	115.265	H13	C14	S16	108.717
C14	S16	H15	96.289

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/CEP-121G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)