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	hartrees
Energy at 0K	-590.156310
Energy at 298.15K	-590.167869
HF Energy	-589.644014
Nuclear repulsion energy	296.722361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3035	47.75
2	A	3165	3021	10.41
3	A	3161	3017	2.17
4	A	3145	3002	10.10
5	A	3133	2991	3.85
6	A	3117	2976	28.18
7	A	3104	2963	22.84
8	A	3102	2961	18.59
9	A	3101	2959	3.52
10	A	2462	2350	32.25
11	A	1604	1531	0.92
12	A	1586	1514	8.25
13	A	1583	1511	3.45
14	A	1575	1503	1.32
15	A	1411	1347	7.45
16	A	1406	1342	1.42
17	A	1391	1328	0.16
18	A	1373	1311	1.58
19	A	1358	1297	0.69
20	A	1327	1266	14.24
21	A	1320	1260	2.48
22	A	1266	1209	7.88
23	A	1244	1187	1.60
24	A	1216	1161	4.76
25	A	1108	1058	0.84
26	A	1056	1008	2.79
27	A	1030	983	1.40
28	A	990	945	0.67
29	A	951	907	0.92
30	A	939	896	1.91
31	A	880	840	3.56
32	A	864	824	3.38
33	A	829	791	3.60
34	A	816	779	4.02
35	A	759	725	3.13
36	A	636	607	0.66
37	A	468	447	0.31
38	A	357	341	1.87
39	A	247	236	3.25
40	A	203	193	26.89
41	A	165	158	1.05
42	A	29	27	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.614	1.254	-0.686
H2	-2.239	1.113	1.044
C3	-1.936	0.796	0.040
H4	-2.456	-1.119	-0.956
H5	-2.468	-1.208	0.814
C6	-1.948	-0.780	-0.048
H7	-0.124	-1.445	-1.089
H8	-0.249	-2.099	0.562
C9	-0.439	-1.222	-0.063
H10	-0.197	2.173	0.235
H11	-0.231	1.227	-1.278
C12	-0.450	1.202	-0.205
H13	0.288	0.093	1.521
C14	0.327	0.031	0.430
H15	2.548	1.103	0.480
S16	2.151	-0.078	-0.098

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7755	1.0940	2.3939	2.8868	2.2334	3.6941	4.2882	3.3539	2.7445	2.4552	2.2172	3.8266	3.3747	5.2940	4.9824
H2	1.7755		1.0955	3.0053	2.3440	2.2053	3.9454	3.8088	3.1493	2.4381	3.0716	2.1832	2.7669	2.8514	4.8198	4.6896
C3	1.0940	1.0955		2.2206	2.2132	1.5787	3.0950	3.3904	2.5145	2.2262	2.1974	1.5596	2.7631	2.4200	4.5157	4.1814
H4	2.3939	3.0053	2.2206		1.7727	1.0939	2.3582	2.8517	2.2082	4.1661	3.2490	3.1586	3.8905	3.3147	5.6603	4.8000
H5	2.8868	2.3440	2.2132	1.7727		1.0941	3.0286	2.4035	2.2105	4.1134	3.9126	3.3044	3.1284	3.0811	5.5327	4.8413
C6	2.2334	2.2053	1.5787	1.0939	1.0941		2.2029	2.2352	1.5726	3.4446	2.9135	2.4898	2.8683	2.4622	4.9032	4.1589
H7	3.6941	3.9454	3.0950	2.3582	3.0286	2.2029		1.7805	1.0963	3.8527	2.6804	2.8098	3.0574	2.1654	4.0116	2.8325
H8	4.2882	3.8088	3.3904	2.8517	2.4035	2.2352	1.7805		1.0935	4.2841	3.8009	3.3949	2.4518	2.2105	4.2527	3.2060
C9	3.3539	3.1493	2.5145	2.2082	2.2105	1.5726	1.0963	1.0935		3.4159	2.7414	2.4282	2.1831	1.5488	3.8237	2.8309
H10	2.7445	2.4381	2.2262	4.1661	4.1134	3.4446	3.8527	4.2841	3.4159		1.7848	1.0949	2.4932	2.2132	2.9562	3.2697
H11	2.4552	3.0716	2.1974	3.2490	3.9126	2.9135	2.6804	3.8009	2.7414	1.7848		1.0958	3.0649	2.1585	3.2910	2.9618
C12	2.2172	2.1832	1.5596	3.1586	3.3044	2.4898	2.8098	3.3949	2.4282	1.0949	1.0958		2.1807	1.5421	3.0769	2.9012
H13	3.8266	2.7669	2.7631	3.8905	3.1284	2.8683	3.0574	2.4518	2.1831	2.4932	3.0649	2.1807		1.0938	2.6855	2.4738
C14	3.3747	2.8514	2.4200	3.3147	3.0811	2.4622	2.1654	2.2105	1.5488	2.2132	2.1585	1.5421	1.0938		2.4668	1.9019
H15	5.2940	4.8198	4.5157	5.6603	5.5327	4.9032	4.0116	4.2527	3.8237	2.9562	3.2910	3.0769	2.6855	2.4668		1.3741
S16	4.9824	4.6896	4.1814	4.8000	4.8413	4.1589	2.8325	3.2060	2.8309	3.2697	2.9618	2.9012	2.4738	1.9019	1.3741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.377	H1	C3	C6	112.087
H1	C3	C12	112.159	H2	C3	C6	109.787
H2	C3	C12	109.382	C3	C6	H4	111.071
C3	C6	H5	110.483	C3	C6	C9	105.859
C3	C12	H10	112.823	C3	C12	H11	110.478
C3	C12	C14	102.560	H4	C6	H5	108.223
H4	C6	C9	110.526	H5	C6	C9	110.693
C6	C3	C12	104.997	C6	C9	H7	109.971
C6	C9	H8	112.700	C6	C9	C14	104.146
H7	C9	H8	108.798	H7	C9	C14	108.689
H8	C9	C14	112.411	C9	C14	C12	103.548
C9	C14	H13	110.218	C9	C14	S16	109.822
H10	C12	H11	109.115	H10	C12	C14	113.034
H11	C12	C14	108.641	C12	C14	H13	110.500
C12	C14	S16	114.380	H13	C14	S16	108.298
C14	S16	H15	96.367

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: MP2/3-21G

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	0.195	0.015
2	H	0.191	0.012
3	C	-0.375	0.047
4	H	0.196	0.065
5	H	0.194	0.068
6	C	-0.371	-0.210
7	H	0.207	0.091
8	H	0.203	0.042
9	C	-0.358	-0.014
10	H	0.189	0.039
11	H	0.207	0.052
12	C	-0.353	-0.094
13	H	0.225	0.102
14	C	-0.455	-0.035
15	H	0.064	0.216
16	S	0.042	-0.397

	x	y	z	Total
	-1.662	0.944	0.785	2.067
CHELPG
AIM
ESP	-1.710	0.919	0.847	2.118

	x	y	z
x	11.208	0.383	-0.132
y	0.383	8.686	0.437
z	-0.132	0.437	7.422

<r²>	237.965
(<r²>)^1/2	15.426

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)