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	hartrees
Energy at 0K	-271.665869
Energy at 298.15K	-271.677687
Nuclear repulsion energy	250.823267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3667	3660	15.05
2	A	3033	3027	80.52
3	A	3019	3014	20.21
4	A	3008	3002	13.96
5	A	3001	2995	37.90
6	A	2985	2979	39.94
7	A	2975	2969	31.27
8	A	2965	2959	26.33
9	A	2959	2953	34.19
10	A	2899	2893	45.24
11	A	1469	1466	2.32
12	A	1447	1444	4.21
13	A	1445	1442	1.09
14	A	1436	1433	1.88
15	A	1359	1356	3.82
16	A	1316	1314	21.18
17	A	1284	1282	0.21
18	A	1273	1270	3.08
19	A	1267	1265	5.46
20	A	1249	1246	3.06
21	A	1229	1227	6.71
22	A	1218	1216	9.46
23	A	1165	1163	4.49
24	A	1149	1147	10.78
25	A	1143	1141	4.14
26	A	1038	1036	1.48
27	A	1022	1020	67.42
28	A	997	995	34.14
29	A	959	957	0.34
30	A	937	935	9.12
31	A	916	914	6.56
32	A	861	859	0.05
33	A	842	841	0.07
34	A	785	784	1.25
35	A	754	752	0.99
36	A	606	605	0.38
37	A	519	518	5.21
38	A	452	451	6.57
39	A	345	344	8.93
40	A	268	267	96.08
41	A	165	165	1.19
42	A	30	29	0.18

Atom	x (Å)	y (Å)	z (Å)
H1	-2.204	1.290	-0.599
H2	-1.779	1.083	1.112
C3	-1.493	0.793	0.084
H4	-2.010	-1.076	-1.001
H5	-2.081	-1.237	0.762
C6	-1.513	-0.771	-0.063
H7	0.317	-1.513	-1.074
H8	0.173	-2.090	0.604
C9	-0.016	-1.227	-0.059
H10	0.251	2.173	0.268
H11	0.170	1.279	-1.281
C12	-0.024	1.206	-0.193
H13	0.839	0.085	1.474
C14	0.796	0.017	0.365
H15	2.669	0.652	0.186
O16	2.144	-0.095	-0.158

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7753	1.1043	2.4077	2.8730	2.2397	3.7999	4.3036	3.3790	2.7492	2.4705	2.2196	3.8741	3.3984	4.9767	4.5847
H2	1.7753		1.1063	3.0296	2.3655	2.2115	3.9890	3.7598	3.1334	2.4539	3.0931	2.1915	2.8250	2.8855	4.5638	4.2887
C3	1.1043	1.1063		2.2218	2.2198	1.5716	3.1516	3.3698	2.5065	2.2311	2.2054	1.5510	2.8053	2.4328	4.1649	3.7513
H4	2.4077	3.0296	2.2218		1.7716	1.1044	2.3688	2.8926	2.2104	4.1565	3.2211	3.1314	3.9482	3.3065	5.1266	4.3508
H5	2.8730	2.3655	2.2198	1.7716		1.1045	3.0327	2.4150	2.2221	4.1604	3.9460	3.3339	3.2832	3.1636	5.1437	4.4723
C6	2.2397	2.2115	1.5716	1.1044	1.1045		2.2181	2.2413	1.5645	3.4482	2.9189	2.4791	2.9369	2.4770	4.4239	3.7201
H7	3.7999	3.9890	3.1516	2.3688	3.0327	2.2181		1.7797	1.1058	3.9233	2.8031	2.8784	3.0525	2.1543	3.4355	2.4877
H8	4.3036	3.7598	3.3698	2.8926	2.4150	2.2413	1.7797		1.1038	4.2767	3.8599	3.3967	2.4355	2.2104	3.7308	2.9061
C9	3.3790	3.1334	2.5065	2.2104	2.2221	1.5645	1.1058	1.1038		3.4265	2.7944	2.4373	2.1916	1.5454	3.2861	2.4411
H10	2.7492	2.4539	2.2311	4.1565	4.1604	3.4482	3.9233	4.2767	3.4265		1.7909	1.1060	2.4817	2.2256	2.8579	2.9848
H11	2.4705	3.0931	2.2054	3.2211	3.9460	2.9189	2.8031	3.8599	2.7944	1.7909		1.1073	3.0761	2.1659	2.9642	2.6541
C12	2.2196	2.1915	1.5510	3.1314	3.3339	2.4791	2.8784	3.3967	2.4373	1.1060	1.1073		2.1864	1.5480	2.7747	2.5283
H13	3.8741	2.8250	2.8053	3.9482	3.2832	2.9369	3.0525	2.4355	2.1916	2.4817	3.0761	2.1864		1.1122	2.3085	2.0974
C14	3.3984	2.8855	2.4328	3.3065	3.1636	2.4770	2.1543	2.2104	1.5454	2.2256	2.1659	1.5480	1.1122		1.9853	1.4502
H15	4.9767	4.5638	4.1649	5.1266	5.1437	4.4239	3.4355	3.7308	3.2861	2.8579	2.9642	2.7747	2.3085	1.9853		0.9748
O16	4.5847	4.2887	3.7513	4.3508	4.4723	3.7201	2.4877	2.9061	2.4411	2.9848	2.6541	2.5283	2.0974	1.4502	0.9748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.850	H1	C3	C6	112.475
H1	C3	C12	112.327	H2	C3	C6	110.135
H2	C3	C12	109.982	C3	C6	H4	111.053
C3	C6	H5	110.884	C3	C6	C9	106.118
C3	C12	H10	113.150	C3	C12	H11	111.023
C3	C12	C14	103.443	H4	C6	H5	106.650
H4	C6	C9	110.647	H5	C6	C9	111.560
C6	C3	C12	105.106	C6	C9	H7	111.166
C6	C9	H8	113.138	C6	C9	C14	105.585
H7	C9	H8	107.309	H7	C9	C14	107.537
H8	C9	C14	112.018	C9	C14	C12	103.978
C9	C14	H13	110.040	C9	C14	O16	109.112
H10	C12	H11	108.030	H10	C12	C14	112.926
H11	C12	C14	108.166	C12	C14	H13	109.462
C12	C14	O16	114.938	H13	C14	O16	109.167
C14	O16	H15	108.303

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: BLYP/aug-cc-pVDZ

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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Number	Element	Mulliken
1	H	-0.536
2	H	-0.581
3	C	1.038
4	H	-0.528
5	H	-0.510
6	C	1.210
7	H	-0.506
8	H	-0.506
9	C	0.849
10	H	-0.499
11	H	-0.527
12	C	1.054
13	H	-0.675
14	C	1.123
15	H	0.067
16	O	-0.474

	x	y	z	Total
	-0.721	1.080	0.874	1.565
CHELPG
AIM
ESP

	x	y	z
x	11.246	0.123	-0.025
y	0.123	10.457	0.022
z	-0.025	0.022	8.993

<r²>	170.839
(<r²>)^1/2	13.071

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)