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	hartrees
Energy at 0K	-594.720793
Energy at 298.15K
HF Energy	-594.720793
Nuclear repulsion energy	300.561547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3059	3017	81.69
2	A	3048	3005	24.66
3	A	3043	3000	8.14
4	A	3029	2986	26.55
5	A	3008	2966	49.95
6	A	2998	2956	39.75
7	A	2994	2952	19.88
8	A	2989	2947	21.47
9	A	2983	2941	5.17
10	A	2628	2591	8.55
11	A	1490	1469	0.77
12	A	1471	1450	4.33
13	A	1466	1446	2.20
14	A	1459	1439	0.62
15	A	1324	1306	2.64
16	A	1318	1300	1.11
17	A	1304	1286	0.52
18	A	1296	1278	1.65
19	A	1273	1255	0.20
20	A	1251	1233	13.66
21	A	1237	1220	1.85
22	A	1200	1183	6.53
23	A	1177	1160	0.54
24	A	1145	1129	3.94
25	A	1083	1068	0.17
26	A	1024	1009	1.61
27	A	972	958	0.32
28	A	958	945	0.29
29	A	936	923	1.81
30	A	909	896	1.44
31	A	869	857	1.91
32	A	847	835	3.10
33	A	804	793	3.57
34	A	793	782	2.86
35	A	730	720	2.00
36	A	617	608	0.40
37	A	452	446	0.26
38	A	356	351	1.17
39	A	242	239	2.21
40	A	183	180	13.71
41	A	156	154	0.48
42	A	20i	20i	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.576	1.219	-0.725
H2	-2.262	1.132	1.003
C3	-1.913	0.781	0.026
H4	-2.474	-1.159	-0.874
H5	-2.390	-1.184	0.880
C6	-1.914	-0.777	-0.016
H7	-0.141	-1.407	-1.129
H8	-0.206	-2.101	0.493
C9	-0.428	-1.204	-0.090
H10	-0.192	2.157	0.268
H11	-0.213	1.268	-1.260
C12	-0.444	1.197	-0.192
H13	0.303	0.069	1.499
C14	0.344	0.027	0.405
H15	2.494	1.101	0.447
S16	2.112	-0.078	-0.088

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7582	1.0934	2.3852	2.8962	2.2188	3.6046	4.2571	3.2999	2.7471	2.4234	2.1975	3.8155	3.3502	5.2047	4.9053
H2	1.7582		1.0949	2.9692	2.3232	2.1914	3.9360	3.8649	3.1647	2.4233	3.0558	2.1758	2.8203	2.8927	4.7879	4.6668
C3	1.0934	1.0949		2.2115	2.1958	1.5585	3.0438	3.3821	2.4820	2.2159	2.1865	1.5415	2.7544	2.4094	4.4380	4.1166
H4	2.3852	2.9692	2.2115		1.7563	1.0933	2.3609	2.8107	2.1919	4.1842	3.3396	3.1837	3.8541	3.3146	5.6155	4.7771
H5	2.8962	2.3232	2.1958	1.7563		1.0939	3.0246	2.3999	2.1895	4.0459	3.9161	3.2565	3.0345	3.0281	5.4095	4.7360
C6	2.2188	2.1914	1.5585	1.0933	1.0939		2.1868	2.2206	1.5485	3.4134	2.9362	2.4668	2.8158	2.4338	4.8135	4.0869
H7	3.6046	3.9360	3.0438	2.3609	3.0246	2.1868		1.7656	1.0966	3.8284	2.6790	2.7840	3.0470	2.1554	3.9639	2.8151
H8	4.2571	3.8649	3.3821	2.8107	2.3999	2.2206	1.7656		1.0929	4.2640	3.7979	3.3764	2.4458	2.2000	4.1886	3.1315
C9	3.2999	3.1647	2.4820	2.1919	2.1895	1.5485	1.0966	1.0929		3.3881	2.7431	2.4028	2.1638	1.5352	3.7598	2.7782
H10	2.7471	2.4233	2.2159	4.1842	4.0459	3.4134	3.8284	4.2640	3.3881		1.7684	1.0940	2.4739	2.2005	2.8918	3.2291
H11	2.4234	3.0558	2.1865	3.3396	3.9161	2.9362	2.6790	3.7979	2.7431	1.7684		1.0958	3.0526	2.1502	3.2045	2.9306
C12	2.1975	2.1758	1.5415	3.1837	3.2565	2.4668	2.7840	3.3764	2.4028	1.0940	1.0958		2.1653	1.5314	3.0081	2.8577
H13	3.8155	2.8203	2.7544	3.8541	3.0345	2.8158	3.0470	2.4458	2.1638	2.4739	3.0526	2.1653		1.0956	2.6403	2.4107
C14	3.3502	2.8927	2.4094	3.3146	3.0281	2.4338	2.1554	2.2000	1.5352	2.2005	2.1502	1.5314	1.0956		2.4033	1.8381
H15	5.2047	4.7879	4.4380	5.6155	5.4095	4.8135	3.9639	4.1886	3.7598	2.8918	3.2045	3.0081	2.6403	2.4033		1.3490
S16	4.9053	4.6668	4.1166	4.7771	4.7360	4.0869	2.8151	3.1315	2.7782	3.2291	2.9306	2.8577	2.4107	1.8381	1.3490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.779	H1	C3	C6	112.502
H1	C3	C12	112.038	H2	C3	C6	110.129
H2	C3	C12	109.984	C3	C6	H4	111.899
C3	C6	H5	110.556	C3	C6	C9	106.006
C3	C12	H10	113.393	C3	C12	H11	110.802
C3	C12	C14	103.363	H4	C6	H5	106.681
H4	C6	C9	111.082	H5	C6	C9	110.682
C6	C3	C12	105.445	C6	C9	H7	110.311
C6	C9	H8	113.341	C6	C9	C14	104.315
H7	C9	H8	107.396	H7	C9	C14	108.662
H8	C9	C14	112.754	C9	C14	C12	103.064
C9	C14	H13	109.219	C9	C14	S16	110.890
H10	C12	H11	107.616	H10	C12	C14	113.034
H11	C12	C14	108.558	C12	C14	H13	109.598
C12	C14	S16	115.918	H13	C14	S16	107.975
C14	S16	H15	97.111

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B97D3/cc-pVTZ

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	0.072
2	H	0.068
3	C	-0.146
4	H	0.073
5	H	0.072
6	C	-0.145
7	H	0.071
8	H	0.080
9	C	-0.130
10	H	0.071
11	H	0.069
12	C	-0.112
13	H	0.080
14	C	-0.028
15	H	0.071
16	S	-0.167

	x	y	z	Total
	-1.534	0.659	0.608	1.777
CHELPG
AIM
ESP

	x	y	z
x	13.979	0.176	-0.078
y	0.176	11.038	0.194
z	-0.078	0.194	9.418

<r²>	231.568
(<r²>)^1/2	15.217

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)