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	hartrees
Energy at 0K	-592.670389
Energy at 298.15K	-592.681848
Nuclear repulsion energy	303.726276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3000	41.14
2	A	3039	2989	9.88
3	A	3031	2982	7.01
4	A	3023	2974	19.38
5	A	2997	2948	36.94
6	A	2983	2934	17.32
7	A	2977	2928	24.80
8	A	2965	2917	11.94
9	A	2958	2910	1.78
10	A	2562	2520	9.72
11	A	1462	1438	3.91
12	A	1437	1414	14.63
13	A	1433	1409	8.14
14	A	1421	1398	4.34
15	A	1309	1288	12.81
16	A	1298	1277	1.70
17	A	1287	1266	1.82
18	A	1286	1265	2.95
19	A	1251	1231	0.32
20	A	1236	1216	12.27
21	A	1219	1199	3.79
22	A	1198	1178	6.34
23	A	1164	1145	0.53
24	A	1140	1122	6.50
25	A	1114	1095	0.91
26	A	1059	1042	0.55
27	A	982	966	0.60
28	A	968	952	1.86
29	A	948	933	3.64
30	A	933	918	0.13
31	A	903	889	2.18
32	A	853	839	6.26
33	A	821	808	6.54
34	A	802	789	0.31
35	A	731	719	1.77
36	A	610	600	0.92
37	A	460	452	0.93
38	A	370	364	0.81
39	A	249	245	7.72
40	A	199	196	16.56
41	A	168	166	1.26
42	A	42	41	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.571	1.219	-0.701
H2	-2.219	1.122	1.025
C3	-1.886	0.769	0.034
H4	-2.458	-1.160	-0.867
H5	-2.359	-1.187	0.891
C6	-1.885	-0.769	-0.012
H7	-0.123	-1.361	-1.149
H8	-0.177	-2.099	0.465
C9	-0.416	-1.182	-0.097
H10	-0.178	2.159	0.221
H11	-0.209	1.212	-1.285
C12	-0.440	1.176	-0.204
H13	0.281	0.075	1.507
C14	0.340	0.032	0.403
H15	2.456	1.123	0.441
S16	2.080	-0.079	-0.081

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7640	1.1009	2.3873	2.8930	2.2136	3.5845	4.2538	3.2829	2.7307	2.4330	2.1888	3.7834	3.3321	5.1558	4.8681
H2	1.7640		1.1029	2.9738	2.3174	2.1828	3.9093	3.8542	3.1340	2.4260	3.0631	2.1633	2.7528	2.8503	4.7112	4.5986
C3	1.1009	1.1029		2.2047	2.1874	1.5395	3.0076	3.3660	2.4472	2.2096	2.1792	1.5214	2.7102	2.3740	4.3754	4.0574
H4	2.3873	2.9738	2.2047		1.7611	1.1009	2.3609	2.8032	2.1830	4.1706	3.2952	3.1574	3.8288	3.2964	5.5742	4.7309
H5	2.8930	2.3174	2.1874	1.7611		1.1017	3.0316	2.4023	2.1801	4.0496	3.8874	3.2353	2.9898	3.0017	5.3592	4.6773
C6	2.2136	2.1828	1.5395	1.1009	1.1017		2.1791	2.2160	1.5290	3.3975	2.8908	2.4315	2.7767	2.4017	4.7575	4.0256
H7	3.5845	3.9093	3.0076	2.3609	3.0316	2.1791		1.7753	1.1062	3.7769	2.5776	2.7252	3.0453	2.1363	3.9177	2.7632
H8	4.2538	3.8542	3.3660	2.8032	2.4023	2.2160	1.7753		1.1009	4.2643	3.7445	3.3524	2.4532	2.1937	4.1611	3.0780
C9	3.2829	3.1340	2.4472	2.1830	2.1801	1.5290	1.1062	1.1009		3.3647	2.6807	2.3609	2.1534	1.5156	3.7217	2.7288
H10	2.7307	2.4260	2.2096	4.1706	4.0496	3.3975	3.7769	4.2643	3.3647		1.7787	1.1022	2.4913	2.1964	2.8390	3.1933
H11	2.4330	3.0631	2.1792	3.2952	3.8874	2.8908	2.5776	3.7445	2.6807	1.7787		1.1054	3.0534	2.1313	3.1762	2.8901
C12	2.1888	2.1633	1.5214	3.1574	3.2353	2.4315	2.7252	3.3524	2.3609	1.1022	1.1054		2.1582	1.5117	2.9670	2.8173
H13	3.7834	2.7528	2.7102	3.8288	2.9898	2.7767	3.0453	2.4532	2.1534	2.4913	3.0534	2.1582		1.1056	2.6390	2.4044
C14	3.3321	2.8503	2.3740	3.2964	3.0017	2.4017	2.1363	2.1937	1.5156	2.1964	2.1313	1.5117	1.1056		2.3806	1.8093
H15	5.1558	4.7112	4.3754	5.5742	5.3592	4.7575	3.9177	4.1611	3.7217	2.8390	3.1762	2.9670	2.6390	2.3806		1.3635
S16	4.8681	4.5986	4.0574	4.7309	4.6773	4.0256	2.7632	3.0780	2.7288	3.1933	2.8901	2.8173	2.4044	1.8093	1.3635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.342	H1	C3	C6	112.879
H1	C3	C12	112.175	H2	C3	C6	110.295
H2	C3	C12	110.014	C3	C6	H4	112.162
C3	C6	H5	110.739	C3	C6	C9	105.789
C3	C12	H10	113.784	C3	C12	H11	111.122
C3	C12	C14	103.018	H4	C6	H5	106.180
H4	C6	C9	111.171	H5	C6	C9	110.889
C6	C3	C12	105.187	C6	C9	H7	110.546
C6	C9	H8	113.843	C6	C9	C14	104.154
H7	C9	H8	107.102	H7	C9	C14	108.120
H8	C9	C14	112.986	C9	C14	C12	102.499
C9	C14	H13	109.477	C9	C14	S16	109.996
H10	C12	H11	107.359	H10	C12	C14	113.416
H11	C12	C14	108.044	C12	C14	H13	110.127
C12	C14	S16	115.775	H13	C14	S16	108.738
C14	S16	H15	96.222

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: LSDA/6-311G*

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	0.252
2	H	0.246
3	C	-0.490
4	H	0.251
5	H	0.249
6	C	-0.470
7	H	0.261
8	H	0.262
9	C	-0.495
10	H	0.247
11	H	0.262
12	C	-0.454
13	H	0.277
14	C	-0.484
15	H	0.166
16	S	-0.082

	x	y	z	Total
	-1.576	0.879	0.679	1.928
CHELPG
AIM
ESP

	x	y	z
x	13.263	0.129	-0.100
y	0.129	10.462	0.270
z	-0.100	0.270	8.910

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)