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	hartrees
Energy at 0K	-592.778412
Energy at 298.15K	-592.790296
HF Energy	-592.778412
Nuclear repulsion energy	302.363514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	2928	105.51
2	A	3221	2914	31.23
3	A	3217	2910	18.70
4	A	3201	2896	40.94
5	A	3191	2887	21.18
6	A	3186	2882	49.68
7	A	3173	2870	19.26
8	A	3168	2866	36.41
9	A	3168	2865	4.47
10	A	2845	2574	4.57
11	A	1645	1488	0.73
12	A	1621	1466	3.63
13	A	1619	1465	3.18
14	A	1608	1454	0.26
15	A	1488	1346	4.98
16	A	1471	1331	0.43
17	A	1460	1321	0.58
18	A	1443	1305	3.61
19	A	1414	1280	0.80
20	A	1391	1258	18.02
21	A	1375	1244	1.78
22	A	1338	1211	4.24
23	A	1310	1185	0.52
24	A	1271	1150	4.99
25	A	1198	1084	0.92
26	A	1121	1014	1.41
27	A	1069	967	0.11
28	A	1048	948	0.37
29	A	1018	921	1.47
30	A	994	899	1.60
31	A	949	858	6.28
32	A	942	852	0.59
33	A	887	802	1.90
34	A	862	780	3.95
35	A	801	725	2.01
36	A	667	603	0.24
37	A	492	445	0.08
38	A	391	354	1.42
39	A	267	241	2.35
40	A	214	193	17.01
41	A	177	161	0.54
42	A	40	36	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.584	1.235	-0.654
H2	-2.204	1.099	1.039
C3	-1.900	0.778	0.049
H4	-2.432	-1.116	-0.915
H5	-2.417	-1.196	0.820
C6	-1.908	-0.768	-0.035
H7	-0.133	-1.445	-1.088
H8	-0.224	-2.072	0.538
C9	-0.427	-1.202	-0.073
H10	-0.190	2.148	0.225
H11	-0.244	1.242	-1.271
C12	-0.445	1.188	-0.207
H13	0.309	0.091	1.476
C14	0.347	0.032	0.395
H15	2.528	1.045	0.486
S16	2.100	-0.075	-0.090

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7401	1.0820	2.3707	2.8472	2.2030	3.6575	4.2337	3.3063	2.7085	2.4199	2.1853	3.7702	3.3377	5.2406	4.8959
H2	1.7401		1.0838	2.9627	2.3146	2.1740	3.9092	3.7714	3.1126	2.4122	3.0327	2.1571	2.7427	2.8391	4.7640	4.6012
C3	1.0820	1.0838		2.1914	2.1809	1.5488	3.0589	3.3421	2.4713	2.1979	2.1680	1.5329	2.7180	2.3931	4.4571	4.0920
H4	2.3707	2.9627	2.1914		1.7370	1.0819	2.3284	2.8104	2.1766	4.1207	3.2365	3.1239	3.8326	3.2805	5.5886	4.7225
H5	2.8472	2.3146	2.1809	1.7370		1.0823	2.9859	2.3780	2.1809	4.0608	3.8774	3.2593	3.0850	3.0542	5.4386	4.7416
C6	2.2030	2.1740	1.5488	1.0819	1.0823		2.1720	2.2053	1.5442	3.3946	2.8879	2.4491	2.8174	2.4319	4.8205	4.0680
H7	3.6575	3.9092	3.0589	2.3284	2.9859	2.1720		1.7446	1.0844	3.8254	2.6957	2.7940	3.0210	2.1479	3.9696	2.8036
H8	4.2337	3.7714	3.3421	2.8104	2.3780	2.2053	1.7446		1.0815	4.2314	3.7756	3.3514	2.4172	2.1851	4.1582	3.1279
C9	3.3063	3.1126	2.4713	2.1766	2.1809	1.5442	1.0844	1.0815		3.3716	2.7287	2.3944	2.1475	1.5306	3.7539	2.7669
H10	2.7085	2.4122	2.1979	4.1207	4.0608	3.3946	3.8254	4.2314	3.3716		1.7495	1.0828	2.4585	2.1893	2.9445	3.2064
H11	2.4199	3.0327	2.1680	3.2365	3.8774	2.8879	2.6957	3.7756	2.7287	1.7495		1.0842	3.0292	2.1427	3.2879	2.9366
C12	2.1853	2.1571	1.5329	3.1239	3.2593	2.4491	2.7940	3.3514	2.3944	1.0828	1.0842		2.1459	1.5256	3.0561	2.8435
H13	3.7702	2.7427	2.7180	3.8326	3.0850	2.8174	3.0210	2.4172	2.1475	2.4585	3.0292	2.1459		1.0825	2.6096	2.3840
C14	3.3377	2.8391	2.3931	3.2805	3.0542	2.4319	2.1479	2.1851	1.5306	2.1893	2.1427	1.5256	1.0825		2.4057	1.8214
H15	5.2406	4.7640	4.4571	5.5886	5.4386	4.8205	3.9696	4.1582	3.7539	2.9445	3.2879	3.0561	2.6096	2.4057		1.3298
S16	4.8959	4.6012	4.0920	4.7225	4.7416	4.0680	2.8036	3.1279	2.7669	3.2064	2.9366	2.8435	2.3840	1.8214	1.3298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.926	H1	C3	C6	112.518
H1	C3	C12	112.228	H2	C3	C6	110.087
H2	C3	C12	109.855	C3	C6	H4	111.585
C3	C6	H5	110.722	C3	C6	C9	106.072
C3	C12	H10	113.207	C3	C12	H11	110.699
C3	C12	C14	102.965	H4	C6	H5	106.755
H4	C6	C9	110.728	H5	C6	C9	111.047
C6	C3	C12	105.253	C6	C9	H7	110.218
C6	C9	H8	113.076	C6	C9	C14	104.541
H7	C9	H8	107.319	H7	C9	C14	109.256
H8	C9	C14	112.410	C9	C14	C12	103.154
C9	C14	H13	109.337	C9	C14	S16	110.969
H10	C12	H11	107.672	H10	C12	C14	113.041
H11	C12	C14	109.206	C12	C14	H13	109.556
C12	C14	S16	116.050	H13	C14	S16	107.627
C14	S16	H15	98.328

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: HF/daug-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	0.400
2	H	0.377
3	C	-0.807
4	H	0.296
5	H	0.322
6	C	-0.938
7	H	0.436
8	H	0.397
9	C	-0.841
10	H	0.496
11	H	0.527
12	C	-1.064
13	H	0.513
14	C	0.778
15	H	-0.030
16	S	-0.861

	x	y	z	Total
	-1.674	0.724	0.702	1.954
CHELPG
AIM
ESP

	x	y	z
x	13.358	0.107	-0.035
y	0.107	10.792	-0.011
z	-0.035	-0.011	9.595

<r²>	229.793
(<r²>)^1/2	15.159

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)