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	hartrees
Energy at 0K	-594.680717
Energy at 298.15K	-594.692186
Nuclear repulsion energy	302.703447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3008	53.79
2	A	3129	2997	14.82
3	A	3124	2992	6.59
4	A	3112	2981	18.66
5	A	3084	2954	37.11
6	A	3073	2943	27.80
7	A	3069	2939	20.26
8	A	3063	2933	13.11
9	A	3058	2929	7.08
10	A	2706	2592	5.52
11	A	1511	1447	0.50
12	A	1487	1424	4.48
13	A	1484	1422	1.89
14	A	1475	1413	0.74
15	A	1350	1293	2.01
16	A	1341	1284	0.75
17	A	1329	1272	0.46
18	A	1319	1263	2.56
19	A	1289	1234	0.27
20	A	1265	1211	15.55
21	A	1257	1204	1.60
22	A	1224	1172	6.77
23	A	1195	1144	0.30
24	A	1162	1113	5.60
25	A	1124	1077	0.66
26	A	1068	1023	0.68
27	A	991	949	0.54
28	A	979	938	0.13
29	A	963	923	2.95
30	A	942	903	0.22
31	A	909	870	0.86
32	A	874	837	4.57
33	A	830	794	4.67
34	A	807	773	1.57
35	A	746	714	1.69
36	A	612	586	0.60
37	A	452	433	0.28
38	A	363	348	1.06
39	A	244	234	3.49
40	A	186	178	15.21
41	A	162	155	1.27
42	A	36	35	0.05

Atom	x (Å)	y (Å)	z (Å)
H1	-2.588	1.231	-0.660
H2	-2.201	1.104	1.045
C3	-1.895	0.774	0.049
H4	-2.444	-1.133	-0.898
H5	-2.393	-1.198	0.849
C6	-1.900	-0.771	-0.025
H7	-0.125	-1.402	-1.121
H8	-0.200	-2.089	0.498
C9	-0.420	-1.195	-0.087
H10	-0.184	2.158	0.208
H11	-0.234	1.219	-1.286
C12	-0.444	1.184	-0.212
H13	0.294	0.088	1.492
C14	0.346	0.035	0.401
H15	2.480	1.102	0.428
S16	2.092	-0.078	-0.082

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7529	1.0912	2.3809	2.8669	2.2100	3.6344	4.2502	3.3037	2.7183	2.4354	2.1909	3.7740	3.3410	5.1849	4.8938
H2	1.7529		1.0931	2.9737	2.3191	2.1798	3.9090	3.8075	3.1209	2.4241	3.0518	2.1622	2.7306	2.8360	4.7212	4.5930
C3	1.0912	1.0931		2.1992	2.1862	1.5465	3.0390	3.3572	2.4642	2.2063	2.1768	1.5310	2.7106	2.3860	4.4039	4.0795
H4	2.3809	2.9737	2.1992		1.7496	1.0912	2.3452	2.8107	2.1820	4.1429	3.2508	3.1376	3.8346	3.2919	5.5682	4.7288
H5	2.8669	2.3191	2.1862	1.7496		1.0916	3.0111	2.3929	2.1844	4.0687	3.8811	3.2564	3.0474	3.0367	5.4051	4.7160
C6	2.2100	2.1798	1.5465	1.0912	1.0916		2.1787	2.2134	1.5406	3.4017	2.8844	2.4445	2.8018	2.4229	4.7844	4.0517
H7	3.6344	3.9090	3.0390	2.3452	3.0111	2.1787		1.7604	1.0947	3.8001	2.6279	2.7593	3.0372	2.1452	3.9314	2.7840
H8	4.2502	3.8075	3.3572	2.8107	2.3929	2.2134	1.7604		1.0908	4.2562	3.7579	3.3577	2.4431	2.1942	4.1671	3.1037
C9	3.3037	3.1209	2.4642	2.1820	2.1844	1.5406	1.0947	1.0908		3.3737	2.7011	2.3822	2.1561	1.5282	3.7346	2.7490
H10	2.7183	2.4241	2.2063	4.1429	4.0687	3.4017	3.8001	4.2562	3.3737		1.7653	1.0918	2.4825	2.1968	2.8743	3.2036
H11	2.4354	3.0518	2.1768	3.2508	3.8811	2.8844	2.6279	3.7579	2.7011	1.7653		1.0943	3.0458	2.1411	3.2123	2.9228
C12	2.1909	2.1622	1.5310	3.1376	3.2564	2.4445	2.7593	3.3577	2.3822	1.0918	1.0943		2.1568	1.5233	2.9940	2.8353
H13	3.7740	2.7306	2.7106	3.8346	3.0474	2.8018	3.0372	2.4431	2.1561	2.4825	3.0458	2.1568		1.0938	2.6344	2.3957
C14	3.3410	2.8360	2.3860	3.2919	3.0367	2.4229	2.1452	2.1942	1.5282	2.1968	2.1411	1.5233	1.0938		2.3864	1.8155
H15	5.1849	4.7212	4.4039	5.5682	5.4051	4.7844	3.9314	4.1671	3.7346	2.8743	3.2123	2.9940	2.6344	2.3864		1.3422
S16	4.8938	4.5930	4.0795	4.7288	4.7160	4.0517	2.7840	3.1037	2.7490	3.2036	2.9228	2.8353	2.3957	1.8155	1.3422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.738	H1	C3	C6	112.688
H1	C3	C12	112.260	H2	C3	C6	110.160
H2	C3	C12	109.845	C3	C6	H4	111.818
C3	C6	H5	110.755	C3	C6	C9	105.923
C3	C12	H10	113.475	C3	C12	H11	110.929
C3	C12	C14	102.738	H4	C6	H5	106.551
H4	C6	C9	110.854	H5	C6	C9	111.019
C6	C3	C12	105.180	C6	C9	H7	110.383
C6	C9	H8	113.424	C6	C9	C14	104.281
H7	C9	H8	107.316	H7	C9	C14	108.619
H8	C9	C14	112.757	C9	C14	C12	102.645
C9	C14	H13	109.521	C9	C14	S16	110.306
H10	C12	H11	107.705	H10	C12	C14	113.254
H11	C12	C14	108.655	C12	C14	H13	109.911
C12	C14	S16	115.973	H13	C14	S16	108.295
C14	S16	H15	97.044

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B1B95/6-31G(2df,p)

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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Number	Element	Mulliken
1	H	0.116
2	H	0.115
3	C	-0.232
4	H	0.118
5	H	0.117
6	C	-0.229
7	H	0.130
8	H	0.123
9	C	-0.230
10	H	0.109
11	H	0.128
12	C	-0.223
13	H	0.123
14	C	-0.038
15	H	0.161
16	S	-0.288

	x	y	z	Total
	-1.605	0.737	0.613	1.870
CHELPG
AIM
ESP

	x	y	z
x	12.377	0.151	-0.054
y	0.151	9.773	0.113
z	-0.054	0.113	8.592

<r²>	227.811
(<r²>)^1/2	15.093

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)