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	hartrees
Energy at 0K	-271.731370
Energy at 298.15K	-271.743434
Nuclear repulsion energy	254.486736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3709	29.10
2	A	3151	2999	61.48
3	A	3138	2987	16.76
4	A	3125	2975	9.05
5	A	3120	2970	38.04
6	A	3095	2946	36.45
7	A	3085	2936	32.33
8	A	3074	2926	27.69
9	A	3067	2919	33.36
10	A	3005	2860	48.35
11	A	1530	1456	3.66
12	A	1503	1431	7.25
13	A	1500	1428	3.74
14	A	1490	1418	1.17
15	A	1432	1363	7.13
16	A	1385	1318	27.23
17	A	1348	1283	0.04
18	A	1336	1271	3.32
19	A	1324	1261	7.07
20	A	1305	1242	5.46
21	A	1280	1218	1.74
22	A	1270	1209	18.70
23	A	1215	1156	23.11
24	A	1210	1152	0.07
25	A	1196	1138	4.59
26	A	1128	1074	69.78
27	A	1092	1039	32.52
28	A	1066	1014	7.51
29	A	998	950	0.39
30	A	979	932	10.72
31	A	964	918	4.35
32	A	913	869	0.14
33	A	895	852	0.05
34	A	825	786	1.40
35	A	776	739	1.75
36	A	619	590	0.60
37	A	543	517	5.97
38	A	469	446	6.78
39	A	363	345	14.11
40	A	276	263	127.41
41	A	186	177	1.43
42	A	38	36	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	2.191	-1.295	-0.534
H2	1.702	-1.061	1.136
C3	1.463	-0.786	0.103
H4	1.992	1.040	-0.991
H5	2.061	1.223	0.750
C6	1.495	0.755	-0.060
H7	-0.305	1.479	-1.079
H8	-0.172	2.073	0.573
C9	0.020	1.210	-0.069
H10	-0.265	-2.154	0.202
H11	-0.149	-1.217	-1.298
C12	0.020	-1.182	-0.215
H13	-0.800	-0.089	1.453
C14	-0.787	-0.015	0.354
H15	-2.620	-0.661	0.170
O16	-2.112	0.097	-0.133

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7561	1.0928	2.3877	2.8289	2.2153	3.7711	4.2602	3.3471	2.7039	2.4619	2.1970	3.7877	3.3605	4.9031	4.5402
H2	1.7561		1.0954	3.0040	2.3435	2.1838	3.9227	3.6946	3.0722	2.4369	3.0618	2.1612	2.7025	2.8108	4.4469	4.1833
C3	1.0928	1.0954		2.1942	2.1936	1.5498	3.1075	3.3271	2.4693	2.2059	2.1783	1.5299	2.7256	2.3916	4.0854	3.6902
H4	2.3877	3.0040	2.1942		1.7516	1.0931	2.3404	2.8625	2.1839	4.0893	3.1264	3.0714	3.8788	3.2631	5.0512	4.2980
H5	2.8289	2.3435	2.1936	1.7516		1.0931	3.0013	2.3957	2.1991	4.1367	3.8767	3.2987	3.2247	3.1306	5.0790	4.4115
C6	2.2153	2.1838	1.5498	1.0931	1.0931		2.1920	2.2178	1.5443	3.4099	2.8501	2.4399	2.8757	2.4442	4.3582	3.6678
H7	3.7711	3.9227	3.1075	2.3404	3.0013	2.1920		1.7602	1.0948	3.8526	2.7102	2.8173	3.0194	2.1260	3.3912	2.4641
H8	4.2602	3.6946	3.3271	2.8625	2.3957	2.2178	1.7602		1.0923	4.2444	3.7853	3.3551	2.4176	2.1883	3.6922	2.8581
C9	3.3471	3.0722	2.4693	2.1839	2.1991	1.5443	1.0948	1.0923		3.3868	2.7261	2.3970	2.1624	1.5269	3.2445	2.4059
H10	2.7039	2.4369	2.2059	4.0893	4.1367	3.4099	3.8526	4.2444	3.3868		1.7721	1.0949	2.4731	2.2066	2.7884	2.9310
H11	2.4619	3.0618	2.1783	3.1264	3.8767	2.8501	2.7102	3.7853	2.7261	1.7721		1.0965	3.0443	2.1406	2.9280	2.6348
C12	2.1970	2.1612	1.5299	3.0714	3.2987	2.4399	2.8173	3.3551	2.3970	1.0949	1.0965		2.1567	1.5288	2.7183	2.4879
H13	3.7877	2.7025	2.7256	3.8788	3.2247	2.8757	3.0194	2.4176	2.1624	2.4731	3.0443	2.1567		1.1019	2.2996	2.0673
C14	3.3605	2.8108	2.3916	3.2631	3.1306	2.4442	2.1260	2.1883	1.5269	2.2066	2.1406	1.5288	1.1019		1.9520	1.4162
H15	4.9031	4.4469	4.0854	5.0512	5.0790	4.3582	3.3912	3.6922	3.2445	2.7884	2.9280	2.7183	2.2996	1.9520		0.9613
O16	4.5402	4.1833	3.6902	4.2980	4.4115	3.6678	2.4641	2.8581	2.4059	2.9310	2.6348	2.4879	2.0673	1.4162	0.9613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.743	H1	C3	C6	112.773
H1	C3	C12	112.734	H2	C3	C6	110.105
H2	C3	C12	109.714	C3	C6	H4	111.059
C3	C6	H5	111.014	C3	C6	C9	105.890
C3	C12	H10	113.334	C3	C12	H11	111.002
C3	C12	C14	102.874	H4	C6	H5	106.486
H4	C6	C9	110.628	H5	C6	C9	111.845
C6	C3	C12	104.791	C6	C9	H7	111.177
C6	C9	H8	113.415	C6	C9	C14	105.467
H7	C9	H8	107.180	H7	C9	C14	107.224
H8	C9	C14	112.265	C9	C14	C12	103.334
C9	C14	H13	109.626	C9	C14	O16	109.608
H10	C12	H11	107.929	H10	C12	C14	113.464
H11	C12	C14	108.120	C12	C14	H13	109.054
C12	C14	O16	115.248	H13	C14	O16	109.731
C14	O16	H15	108.867

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: mPW1PW91/6-31+G**

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	0.166
2	H	0.169
3	C	-0.329
4	H	0.170
5	H	0.167
6	C	-0.384
7	H	0.186
8	H	0.170
9	C	-0.311
10	H	0.158
11	H	0.184
12	C	-0.337
13	H	0.148
14	C	0.001
15	H	0.350
16	O	-0.508

	x	y	z	Total
	0.725	-1.269	0.877	1.705
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>	165.800
(<r²>)^1/2	12.876

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)