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	hartrees
Energy at 0K	-50.160364
Energy at 298.15K	-50.172341
Nuclear repulsion energy	141.624064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3865	3700	19.98
2	A	3163	3028	108.46
3	A	3147	3012	21.91
4	A	3135	3001	15.70
5	A	3123	2989	21.05
6	A	3103	2970	33.35
7	A	3092	2960	45.95
8	A	3085	2953	31.97
9	A	3074	2943	37.60
10	A	3014	2885	65.03
11	A	1516	1451	3.49
12	A	1491	1428	7.59
13	A	1486	1423	3.91
14	A	1474	1411	1.03
15	A	1424	1363	3.11
16	A	1374	1315	44.86
17	A	1334	1277	0.21
18	A	1318	1262	1.70
19	A	1307	1252	12.29
20	A	1288	1233	10.09
21	A	1260	1206	7.01
22	A	1254	1201	15.95
23	A	1204	1153	24.72
24	A	1186	1135	2.10
25	A	1165	1115	1.89
26	A	1129	1081	57.01
27	A	1089	1042	29.92
28	A	1066	1021	5.92
29	A	975	933	5.09
30	A	965	924	7.71
31	A	924	884	2.88
32	A	907	868	0.53
33	A	889	851	0.56
34	A	804	769	1.67
35	A	752	720	4.33
36	A	595	569	0.96
37	A	526	504	6.99
38	A	447	428	7.13
39	A	354	339	33.16
40	A	303	290	111.56
41	A	185	177	1.55
42	A	51	49	0.19

Atom	x (Å)	y (Å)	z (Å)
H1	2.214	-1.311	-0.502
H2	1.675	-1.060	1.167
C3	1.467	-0.793	0.118
H4	2.011	1.033	-0.997
H5	2.072	1.234	0.757
C6	1.507	0.757	-0.059
H7	-0.302	1.470	-1.101
H8	-0.175	2.092	0.557
C9	0.020	1.217	-0.078
H10	-0.274	-2.171	0.159
H11	-0.132	-1.190	-1.329
C12	0.019	-1.184	-0.237
H13	-0.784	-0.097	1.464
C14	-0.791	-0.016	0.357
H15	-2.613	-0.686	0.171
O16	-2.129	0.101	-0.120

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7715	1.1002	2.4041	2.8419	2.2294	3.7979	4.2905	3.3732	2.7140	2.4903	2.2144	3.7843	3.3827	4.9133	4.5822
H2	1.7715		1.1024	3.0299	2.3640	2.1985	3.9318	3.7062	3.0783	2.4598	3.0849	2.1749	2.6577	2.7980	4.4183	4.1805
C3	1.1002	1.1024		2.2078	2.2092	1.5603	3.1206	3.3486	2.4839	2.2206	2.1931	1.5413	2.7129	2.3996	4.0815	3.7127
H4	2.4041	3.0299	2.2078		1.7662	1.1004	2.3563	2.8834	2.1999	4.1012	3.1052	3.0758	3.8911	3.2836	5.0692	4.3328
H5	2.8419	2.3640	2.2092	1.7662		1.1007	3.0237	2.4135	2.2151	4.1775	3.8836	3.3237	3.2289	3.1488	5.0965	4.4382
C6	2.2294	2.1985	1.5603	1.1004	1.1007		2.2063	2.2341	1.5561	3.4335	2.8443	2.4520	2.8797	2.4593	4.3710	3.6947
H7	3.7979	3.9318	3.1206	2.3563	3.0237	2.2063		1.7752	1.1016	3.8526	2.6757	2.8098	3.0434	2.1382	3.4065	2.4844
H8	4.2905	3.7062	3.3486	2.8834	2.4135	2.2341	1.7752		1.0995	4.2830	3.7865	3.3770	2.4467	2.2054	3.7165	2.8712
C9	3.3732	3.0783	2.4839	2.1999	2.2151	1.5561	1.1016	1.0995		3.4084	2.7169	2.4060	2.1793	1.5382	3.2581	2.4218
H10	2.7140	2.4598	2.2206	4.1012	4.1775	3.4335	3.8526	4.2830	3.4084		1.7878	1.1025	2.5027	2.2250	2.7704	2.9457
H11	2.4903	3.0849	2.1931	3.1052	3.8836	2.8443	2.6757	3.7865	2.7169	1.7878		1.1031	3.0695	2.1586	2.9433	2.6680
C12	2.2144	2.1749	1.5413	3.0758	3.3237	2.4520	2.8098	3.3770	2.4060	1.1025	1.1031		2.1721	1.5408	2.7095	2.5055
H13	3.7843	2.6577	2.7129	3.8911	3.2289	2.8797	3.0434	2.4467	2.1793	2.5027	3.0695	2.1721		1.1091	2.3156	2.0869
C14	3.3827	2.7980	2.3996	3.2836	3.1488	2.4593	2.1382	2.2054	1.5382	2.2250	2.1586	1.5408	1.1091		1.9503	1.4254
H15	4.9133	4.4183	4.0815	5.0692	5.0965	4.3710	3.4065	3.7165	3.2581	2.7704	2.9433	2.7095	2.3156	1.9503		0.9684
O16	4.5822	4.1805	3.7127	4.3328	4.4382	3.6947	2.4844	2.8712	2.4218	2.9457	2.6680	2.5055	2.0869	1.4254	0.9684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	107.078	H1	C3	C6	112.709
H1	C3	C12	112.863	H2	C3	C6	110.128
H2	C3	C12	109.592	C3	C6	H4	110.970
C3	C6	H5	111.064	C3	C6	C9	105.696
C3	C12	H10	113.217	C3	C12	H11	110.978
C3	C12	C14	102.259	H4	C6	H5	106.726
H4	C6	C9	110.633	H5	C6	C9	111.826
C6	C3	C12	104.475	C6	C9	H7	111.076
C6	C9	H8	113.427	C6	C9	C14	105.267
H7	C9	H8	107.513	H7	C9	C14	107.028
H8	C9	C14	112.393	C9	C14	C12	102.779
C9	C14	H13	109.748	C9	C14	O16	109.549
H10	C12	H11	108.302	H10	C12	C14	113.614
H11	C12	C14	108.324	C12	C14	H13	109.014
C12	C14	O16	115.222	H13	C14	O16	110.232
C14	O16	H15	107.589

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B1B95/CEP-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	0.186
2	H	0.115
3	C	-0.311
4	H	0.146
5	H	0.144
6	C	-0.312
7	H	0.127
8	H	0.185
9	C	-0.323
10	H	0.171
11	H	0.134
12	C	-0.241
13	H	0.123
14	C	-0.089
15	H	0.381
16	O	-0.436

	x	y	z	Total
	0.695	-1.303	0.808	1.684
CHELPG
AIM
ESP

	x	y	z
x	8.786	0.198	0.051
y	0.198	8.188	-0.105
z	0.051	-0.105	6.771

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)