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	hartrees
Energy at 0K	-594.851634
Energy at 298.15K	-594.863168
Nuclear repulsion energy	300.817922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	2998	72.00
2	A	3089	2985	22.17
3	A	3084	2981	9.08
4	A	3071	2968	26.61
5	A	3055	2953	39.09
6	A	3047	2946	31.48
7	A	3039	2937	14.81
8	A	3035	2934	15.60
9	A	3031	2930	9.61
10	A	2666	2577	6.48
11	A	1522	1472	1.06
12	A	1502	1451	4.98
13	A	1499	1449	3.16
14	A	1492	1442	0.76
15	A	1358	1312	3.51
16	A	1349	1304	0.61
17	A	1336	1291	0.91
18	A	1324	1280	2.00
19	A	1304	1260	0.48
20	A	1278	1236	12.85
21	A	1269	1227	2.41
22	A	1225	1185	5.04
23	A	1205	1165	0.61
24	A	1171	1132	3.92
25	A	1104	1067	0.25
26	A	1044	1009	1.49
27	A	996	962	0.26
28	A	977	945	0.20
29	A	952	920	1.98
30	A	926	895	1.34
31	A	887	857	1.75
32	A	868	839	3.82
33	A	825	797	2.58
34	A	802	775	3.02
35	A	750	725	2.01
36	A	627	606	0.40
37	A	461	445	0.26
38	A	361	349	1.16
39	A	248	240	2.36
40	A	199	192	14.21
41	A	162	157	0.56
42	A	42	40	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.590	1.233	-0.682
H2	-2.239	1.102	1.028
C3	-1.912	0.777	0.039
H4	-2.430	-1.129	-0.933
H5	-2.434	-1.206	0.813
C6	-1.913	-0.775	-0.042
H7	-0.118	-1.455	-1.081
H8	-0.224	-2.078	0.558
C9	-0.426	-1.206	-0.063
H10	-0.201	2.158	0.251
H11	-0.233	1.260	-1.264
C12	-0.450	1.195	-0.196
H13	0.316	0.093	1.495
C14	0.346	0.036	0.406
H15	2.519	1.077	0.466
S16	2.110	-0.076	-0.095

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7508	1.0895	2.3804	2.8645	2.2132	3.6734	4.2536	3.3187	2.7260	2.4282	2.1942	3.8058	3.3517	5.2382	4.9143
H2	1.7508		1.0912	2.9770	2.3262	2.1852	3.9351	3.7936	3.1312	2.4229	3.0500	2.1688	2.7864	2.8641	4.7903	4.6438
C3	1.0895	1.0912		2.2018	2.1917	1.5543	3.0751	3.3569	2.4804	2.2087	2.1797	1.5381	2.7483	2.4045	4.4611	4.1141
H4	2.3804	2.9770	2.2018		1.7479	1.0894	2.3400	2.8266	2.1866	4.1444	3.2631	3.1410	3.8644	3.2947	5.5960	4.7359
H5	2.8645	2.3262	2.1917	1.7479		1.0897	3.0024	2.3893	2.1910	4.0766	3.9039	3.2737	3.1172	3.0714	5.4643	4.7700
C6	2.2132	2.1852	1.5543	1.0894	1.0897		2.1831	2.2159	1.5490	3.4090	2.9087	2.4588	2.8438	2.4415	4.8301	4.0844
H7	3.6734	3.9351	3.0751	2.3400	3.0024	2.1831		1.7563	1.0923	3.8517	2.7237	2.8139	3.0364	2.1557	3.9692	2.7996
H8	4.2536	3.7936	3.3569	2.8266	2.3893	2.2159	1.7563		1.0890	4.2474	3.8027	3.3664	2.4256	2.1942	4.1814	3.1438
C9	3.3187	3.1312	2.4804	2.1866	2.1910	1.5490	1.0923	1.0890		3.3864	2.7499	2.4051	2.1599	1.5351	3.7631	2.7766
H10	2.7260	2.4229	2.2087	4.1444	4.0766	3.4090	3.8517	4.2474	3.3864		1.7608	1.0902	2.4662	2.1976	2.9350	3.2338
H11	2.4282	3.0500	2.1797	3.2631	3.9039	2.9087	2.7237	3.8027	2.7499	1.7608		1.0920	3.0453	2.1498	3.2551	2.9397
C12	2.1942	2.1688	1.5381	3.1410	3.2737	2.4588	2.8139	3.3664	2.4051	1.0902	1.0920		2.1591	1.5300	3.0443	2.8611
H13	3.8058	2.7864	2.7483	3.8644	3.1172	2.8438	3.0364	2.4256	2.1599	2.4662	3.0453	2.1591		1.0910	2.6221	2.4032
C14	3.3517	2.8641	2.4045	3.2947	3.0714	2.4415	2.1557	2.1942	1.5351	2.1976	2.1498	1.5300	1.0910		2.4103	1.8379
H15	5.2382	4.7903	4.4611	5.5960	5.4643	4.8301	3.9692	4.1814	3.7631	2.9350	3.2551	3.0443	2.6221	2.4103		1.3459
S16	4.9143	4.6438	4.1141	4.7359	4.7700	4.0844	2.7996	3.1438	2.7766	3.2338	2.9397	2.8611	2.4032	1.8379	1.3459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.809	H1	C3	C6	112.485
H1	C3	C12	112.116	H2	C3	C6	110.146
H2	C3	C12	109.988	C3	C6	H4	111.569
C3	C6	H5	110.749	C3	C6	C9	106.122
C3	C12	H10	113.251	C3	C12	H11	110.803
C3	C12	C14	103.201	H4	C6	H5	106.662
H4	C6	C9	110.741	H5	C6	C9	111.069
C6	C3	C12	105.331	C6	C9	H7	110.292
C6	C9	H8	113.127	C6	C9	C14	104.682
H7	C9	H8	107.249	H7	C9	C14	109.099
H8	C9	C14	112.368	C9	C14	C12	103.386
C9	C14	H13	109.506	C9	C14	S16	110.493
H10	C12	H11	107.590	H10	C12	C14	112.935
H11	C12	C14	109.011	C12	C14	H13	109.795
C12	C14	S16	116.018	H13	C14	S16	107.521
C14	S16	H15	97.198

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/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	ESP
1	H	0.095	-0.027
2	H	0.088	-0.029
3	C	-0.190	0.153
4	H	0.095	0.033
5	H	0.094	0.041
6	C	-0.184	-0.172
7	H	0.093	0.057
8	H	0.104	0.001
9	C	-0.182	0.085
10	H	0.091	0.010
11	H	0.089	0.010
12	C	-0.152	-0.034
13	H	0.105	0.066
14	C	-0.059	-0.014
15	H	0.082	0.181
16	S	-0.168	-0.360

	x	y	z	Total
	-1.506	0.668	0.645	1.769
CHELPG
AIM
ESP	-1.572	0.656	0.702	1.842

	x	y	z
x	13.653	0.180	-0.080
y	0.180	10.805	0.214
z	-0.080	0.214	9.304

<r²>	231.596
(<r²>)^1/2	15.218

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)