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	hartrees
Energy at 0K	-594.518639
Energy at 298.15K	-594.529899
Nuclear repulsion energy	294.045778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3028	87.30
2	A	3038	3015	29.48
3	A	3032	3009	8.51
4	A	3014	2991	21.60
5	A	3005	2982	8.78
6	A	2992	2970	46.63
7	A	2983	2960	29.70
8	A	2978	2955	40.11
9	A	2977	2955	0.95
10	A	2403	2385	60.41
11	A	1521	1510	0.48
12	A	1507	1495	5.45
13	A	1503	1491	2.00
14	A	1498	1486	1.30
15	A	1340	1329	3.20
16	A	1335	1325	0.84
17	A	1319	1309	0.41
18	A	1308	1298	1.92
19	A	1295	1285	0.39
20	A	1261	1252	18.40
21	A	1248	1238	1.78
22	A	1208	1199	9.72
23	A	1189	1180	1.18
24	A	1155	1146	6.96
25	A	1072	1064	0.17
26	A	1020	1012	3.39
27	A	988	981	1.07
28	A	959	952	0.18
29	A	928	921	1.10
30	A	897	890	2.88
31	A	858	852	2.26
32	A	823	817	2.78
33	A	788	782	6.89
34	A	780	774	5.28
35	A	718	712	9.44
36	A	625	620	0.81
37	A	448	445	0.19
38	A	334	332	3.64
39	A	231	229	3.01
40	A	168	166	23.55
41	A	149	148	1.26
42	A	39	39	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.596	1.222	-0.790
H2	-2.353	1.158	0.966
C3	-1.960	0.792	0.002
H4	-2.513	-1.183	-0.891
H5	-2.450	-1.188	0.880
C6	-1.959	-0.788	-0.024
H7	-0.152	-1.440	-1.118
H8	-0.241	-2.123	0.525
C9	-0.451	-1.224	-0.076
H10	-0.229	2.177	0.323
H11	-0.207	1.319	-1.239
C12	-0.463	1.219	-0.170
H13	0.317	0.063	1.532
C14	0.320	0.024	0.430
H15	2.579	1.121	0.486
S16	2.182	-0.079	-0.103

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7738	1.1024	2.4083	2.9352	2.2429	3.6284	4.2963	3.3300	2.7842	2.4324	2.2210	3.9011	3.3801	5.3301	4.9995
H2	1.7738		1.1041	2.9925	2.3494	2.2183	3.9921	3.9266	3.2212	2.4423	3.0816	2.2063	2.9413	2.9531	4.9555	4.8214
C3	1.1024	1.1041		2.2372	2.2210	1.5803	3.0828	3.4240	2.5190	2.2397	2.2111	1.5657	2.8387	2.4437	4.5759	4.2340
H4	2.4083	2.9925	2.2372		1.7722	1.1025	2.3864	2.8377	2.2178	4.2405	3.4202	3.2391	3.9288	3.3516	5.7559	4.8876
H5	2.9352	2.3494	2.2210	1.7722		1.1033	3.0556	2.4252	2.2161	4.0703	3.9758	3.2929	3.1063	3.0576	5.5477	4.8638
C6	2.2429	2.2183	1.5803	1.1025	1.1033		2.2112	2.2440	1.5707	3.4505	2.9978	2.5074	2.8856	2.4623	4.9494	4.2026
H7	3.6284	3.9921	3.0828	2.3864	3.0556	2.2112		1.7807	1.1050	3.8940	2.7619	2.8394	3.0816	2.1820	4.0719	2.8857
H8	4.2963	3.9266	3.4240	2.8377	2.4252	2.2440	1.7807		1.1014	4.3044	3.8674	3.4199	2.4700	2.2211	4.2978	3.2311
C9	3.3300	3.2212	2.5190	2.2178	2.2161	1.5707	1.1050	1.1014		3.4314	2.8067	2.4442	2.1979	1.5522	3.8720	2.8716
H10	2.7842	2.4423	2.2397	4.2405	4.0703	3.4505	3.8940	4.3044	3.4314		1.7829	1.1029	2.4960	2.2243	3.0042	3.3299
H11	2.4324	3.0816	2.2111	3.4202	3.9758	2.9978	2.7619	3.8674	2.8067	1.7829		1.1042	3.0875	2.1773	3.2825	2.9928
C12	2.2210	2.2063	1.5657	3.2391	3.2929	2.5074	2.8394	3.4199	2.4442	1.1029	1.1042		2.2001	1.5491	3.1129	2.9474
H13	3.9011	2.9413	2.8387	3.9288	3.1063	2.8856	3.0816	2.4700	2.1979	2.4960	3.0875	2.2001		1.1026	2.7071	2.4841
C14	3.3801	2.9531	2.4437	3.3516	3.0576	2.4623	2.1820	2.2211	1.5522	2.2243	2.1773	1.5491	1.1026		2.5110	1.9395
H15	5.3301	4.9555	4.5759	5.7559	5.5477	4.9494	4.0719	4.2978	3.8720	3.0042	3.2825	3.1129	2.7071	2.5110		1.3942
S16	4.9995	4.8214	4.2340	4.8876	4.8638	4.2026	2.8857	3.2311	2.8716	3.3299	2.9928	2.9474	2.4841	1.9395	1.3942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.004	H1	C3	C6	112.225
H1	C3	C12	111.513	H2	C3	C6	110.193
H2	C3	C12	110.262	C3	C6	H4	111.761
C3	C6	H5	110.444	C3	C6	C9	106.150
C3	C12	H10	112.983	C3	C12	H11	110.623
C3	C12	C14	103.357	H4	C6	H5	106.914
H4	C6	C9	110.902	H5	C6	C9	110.727
C6	C3	C12	105.687	C6	C9	H7	110.242
C6	C9	H8	113.058	C6	C9	C14	104.084
H7	C9	H8	107.623	H7	C9	C14	109.247
H8	C9	C14	112.547	C9	C14	C12	104.026
C9	C14	H13	110.630	C9	C14	S16	110.161
H10	C12	H11	107.757	H10	C12	C14	112.934
H11	C12	C14	109.138	C12	C14	H13	111.019
C12	C14	S16	114.859	H13	C14	S16	106.208
C14	S16	H15	96.367

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: BLYP/6-31G

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	0.117
2	H	0.116
3	C	-0.223
4	H	0.118
5	H	0.117
6	C	-0.223
7	H	0.135
8	H	0.124
9	C	-0.207
10	H	0.111
11	H	0.135
12	C	-0.199
13	H	0.148
14	C	-0.299
15	H	0.037
16	S	-0.009

	x	y	z	Total
	-1.870	0.910	0.805	2.230
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	241.973
(<r²>)^1/2	15.555

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)