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	hartrees
Energy at 0K	-594.835633
Energy at 298.15K	-594.847168
HF Energy	-594.835633
Nuclear repulsion energy	300.268804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	2999	72.67
2	A	3094	2987	21.19
3	A	3089	2983	7.77
4	A	3076	2969	25.15
5	A	3059	2953	35.77
6	A	3053	2948	34.73
7	A	3044	2939	18.42
8	A	3041	2936	13.63
9	A	3035	2930	12.36
10	A	2657	2565	9.53
11	A	1526	1473	1.17
12	A	1504	1452	5.34
13	A	1501	1450	4.12
14	A	1493	1441	0.55
15	A	1362	1315	5.76
16	A	1352	1305	0.60
17	A	1339	1292	1.03
18	A	1329	1283	1.62
19	A	1306	1261	0.30
20	A	1283	1239	13.24
21	A	1267	1223	2.06
22	A	1233	1190	5.72
23	A	1207	1165	0.72
24	A	1175	1135	4.26
25	A	1107	1069	0.31
26	A	1047	1010	1.71
27	A	996	962	0.37
28	A	980	946	0.37
29	A	955	922	1.92
30	A	928	896	1.36
31	A	887	856	2.30
32	A	867	837	4.47
33	A	821	793	2.92
34	A	810	782	3.55
35	A	746	721	2.14
36	A	630	609	0.40
37	A	462	446	0.30
38	A	362	350	1.42
39	A	248	239	2.84
40	A	200	193	17.38
41	A	161	155	0.57
42	A	42	41	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.394	0.997	-0.890
H2	-2.282	1.252	0.876
C3	-1.830	0.768	0.006
H4	-2.587	-1.294	-0.310
H5	-1.785	-0.995	1.261
C6	-1.776	-0.768	0.190
H7	-0.334	-1.009	-1.405
H8	-0.088	-2.141	-0.035
C9	-0.387	-1.133	-0.325
H10	-0.061	2.138	0.228
H11	-0.163	1.193	-1.278
C12	-0.345	1.175	-0.201
H13	0.293	-0.089	1.425
C14	0.432	-0.025	0.348
H15	2.357	0.801	0.489
S16	1.905	-0.060	-0.029

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	S16
H1		1.7884	1.0834	2.3712	2.9947	2.1595	2.9206	3.9863	2.9804	2.8278	2.2728	2.1688	3.7092	3.2503	4.9506	4.5099
H2	1.7884		1.0932	2.8250	2.3331	2.1922	3.7558	4.1413	3.2741	2.4777	3.0223	2.2172	2.9545	3.0458	4.6763	4.4802
C3	1.0834	1.0932		2.2192	2.1647	1.5478	2.7176	3.3906	2.4095	2.2489	2.1468	1.5536	2.6936	2.4218	4.2148	3.8262
H4	2.3712	2.8250	2.2192		1.7892	1.0885	2.5211	2.6527	2.2059	4.2957	3.6051	3.3370	3.5720	3.3404	5.4285	4.6672
H5	2.9947	2.3331	2.1647	1.7892		1.0951	3.0352	2.4232	2.1188	3.7228	3.7235	2.9869	2.2735	2.5868	4.5799	4.0198
C6	2.1595	2.1922	1.5478	1.0885	1.0951		2.1633	2.1871	1.5255	3.3748	2.9325	2.4445	2.5035	2.3350	4.4304	3.7550
H7	2.9206	3.7558	2.7176	2.5211	3.0352	2.1633		1.7935	1.0881	3.5560	2.2115	2.4940	3.0405	2.1505	3.7553	2.7939
H8	3.9863	4.1413	3.3906	2.6527	2.4232	2.1871	1.7935		1.0902	4.2871	3.5579	3.3301	2.5470	2.2116	3.8606	2.8814
C9	2.9804	3.2741	2.4095	2.2059	2.1188	1.5255	1.0881	1.0902		3.3338	2.5231	2.3121	2.1482	1.5331	3.4542	2.5483
H10	2.8278	2.4777	2.2489	4.2957	3.7228	3.3748	3.5560	4.2871	3.3338		1.7814	1.0919	2.5527	2.2225	2.7752	2.9605
H11	2.2728	3.0223	2.1468	3.6051	3.7235	2.9325	2.2115	3.5579	2.5231	1.7814		1.0925	3.0252	2.1164	3.1022	2.7209
C12	2.1688	2.2172	1.5536	3.3370	2.9869	2.4445	2.4940	3.3301	2.3121	1.0919	1.0925		2.1557	1.5321	2.8137	2.5730
H13	3.7092	2.9545	2.6936	3.5720	2.2735	2.5035	3.0405	2.5470	2.1482	2.5527	3.0252	2.1557		1.0877	2.4336	2.1709
C14	3.2503	3.0458	2.4218	3.3404	2.5868	2.3350	2.1505	2.2116	1.5331	2.2225	2.1164	1.5321	1.0877		2.0991	1.5208
H15	4.9506	4.6763	4.2148	5.4285	4.5799	4.4304	3.7553	3.8606	3.4542	2.7752	3.1022	2.8137	2.4336	2.0991		1.1019
S16	4.5099	4.4802	3.8262	4.6672	4.0198	3.7550	2.7939	2.8814	2.5483	2.9605	2.7209	2.5730	2.1709	1.5208	1.1019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.503	H1	C3	C6	109.040
H1	C3	C12	109.365	H2	C3	C6	111.037
H2	C3	C12	112.633	C3	C6	H4	113.514
C3	C6	H5	108.775	C3	C6	C9	103.258
C3	C12	H10	115.336	C3	C12	H11	107.160
C3	C12	C14	103.407	H4	C6	H5	110.042
H4	C6	C9	114.062	H5	C6	C9	106.746
C6	C3	C12	104.035	C6	C9	H7	110.611
C6	C9	H8	112.402	C6	C9	C14	99.530
H7	C9	H8	110.848	H7	C9	C14	109.073
H8	C9	C14	113.860	C9	C14	C12	97.930
C9	C14	H13	108.917	C9	C14	S16	113.107
H10	C12	H11	109.272	H10	C12	C14	114.735
H11	C12	C14	106.275	C12	C14	H13	109.579
C12	C14	S16	114.871	H13	C14	S16	111.581
C14	S16	H15	105.203

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)

using model chemistry: B3LYP/TZVP

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	0.129
2	H	0.123
3	C	-0.256
4	H	0.125
5	H	0.127
6	C	-0.241
7	H	0.143
8	H	0.140
9	C	-0.296
10	H	0.129
11	H	0.134
12	C	-0.227
13	H	0.159
14	C	-0.159
15	H	0.074
16	S	-0.104

	x	y	z	Total
	-1.512	0.738	0.675	1.813
CHELPG
AIM
ESP

	x	y	z
x	13.533	0.197	-0.146
y	0.197	10.594	0.251
z	-0.146	0.251	9.111

<r²>	232.509
(<r²>)^1/2	15.248

All results from a given calculation for C5H10S (Cyclopentanethiol)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₁₀S (Cyclopentanethiol)