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	hartrees
Energy at 0K	-268.279286
Energy at 298.15K	-268.291216
Nuclear repulsion energy	251.499036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3297	35.57
2	A	3497	3088	3.77
3	A	3490	3082	0.82
4	A	3487	3079	0.88
5	A	3483	3075	0.65
6	A	3380	2984	0.81
7	A	3376	2981	2.75
8	A	3372	2978	2.78
9	A	3367	2973	2.05
10	A	3293	2908	16.48
11	A	1682	1485	0.17
12	A	1666	1471	1.16
13	A	1660	1466	0.67
14	A	1655	1461	1.47
15	A	1590	1404	4.23
16	A	1496	1321	5.30
17	A	1483	1310	2.94
18	A	1466	1294	9.96
19	A	1451	1281	6.38
20	A	1420	1254	1.76
21	A	1384	1222	19.37
22	A	1358	1199	1.99
23	A	1345	1188	1.57
24	A	1304	1152	1.73
25	A	1273	1124	1.56
26	A	1184	1045	3.12
27	A	1155	1020	6.46
28	A	1134	1002	3.75
29	A	1114	983	3.98
30	A	1030	909	5.22
31	A	1012	894	1.73
32	A	1000	883	0.26
33	A	922	814	3.68
34	A	911	804	0.74
35	A	847	748	0.43
36	A	649	573	0.15
37	A	577	509	2.55
38	A	438	386	8.72
39	A	373	330	12.25
40	A	351	310	59.50
41	A	234	207	0.56
42	A	40	35	0.30

Atom	x (Å)	y (Å)	z (Å)
H1	-2.211	1.258	-0.591
H2	-1.899	0.743	1.085
C3	-1.517	0.700	0.054
H4	-1.238	-0.826	-1.477
H5	-2.209	-1.402	-0.099
C6	-1.351	-0.776	-0.384
H7	0.499	-1.990	-0.274
H8	-0.249	-1.638	1.301
C9	-0.037	-1.225	0.305
H10	0.060	2.147	0.629
H11	0.176	1.530	-1.040
C12	-0.077	1.258	-0.003
H13	1.145	0.203	1.502
C14	0.848	0.062	0.438
H15	2.534	0.758	-0.232
O16	2.025	-0.112	-0.408

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7816	1.0998	2.4649	2.7051	2.2181	4.2427	3.9776	3.4195	2.7269	2.4447	2.2142	4.0942	3.4427	4.7851	4.4559
H2	1.7816		1.1006	3.0763	2.4697	2.1827	3.8820	2.9047	2.8186	2.4522	3.0726	2.1839	3.1193	2.9030	4.6239	4.2839
C3	1.0998	1.1006		2.1792	2.2174	1.5477	3.3779	2.9377	2.4405	2.2164	2.1805	1.5463	3.0716	2.4802	4.0618	3.6631
H4	2.4649	3.0763	2.1792		1.7809	1.1002	2.4126	3.0591	2.1854	3.8676	2.7829	2.8043	3.9515	2.9684	4.2768	3.5071
H5	2.7051	2.4697	2.2174	1.7809		1.0996	2.7769	2.4207	2.2158	4.2742	3.8948	3.4101	4.0481	3.4318	5.2130	4.4362
C6	2.2181	2.1827	1.5477	1.1002	1.0996		2.2160	2.1905	1.5495	3.3994	2.8423	2.4296	3.2777	2.4927	4.1793	3.4401
H7	4.2427	3.8820	3.3779	2.4126	2.7769	2.2160		1.7796	1.1000	4.2574	3.6170	3.3098	2.8952	2.2004	3.4196	2.4230
H8	3.9776	2.9047	2.9377	3.0591	2.4207	2.1905	1.7796		1.0994	3.8563	3.9619	3.1806	2.3173	2.1993	3.9788	3.2273
C9	3.4195	2.8186	2.4405	2.1854	2.2158	1.5495	1.1000	1.0994		3.3883	3.0727	2.5016	2.2065	1.5675	3.2908	2.4488
H10	2.7269	2.4522	2.2164	3.8676	4.2742	3.3994	4.2574	3.8563	3.3883		1.7829	1.0994	2.3919	2.2372	2.9650	3.1685
H11	2.4447	3.0726	2.1805	2.7829	3.8948	2.8423	3.6170	3.9619	3.0727	1.7829		1.1011	3.0269	2.1890	2.6092	2.5520
C12	2.2142	2.1839	1.5463	2.8043	3.4101	2.4296	3.3098	3.1806	2.5016	1.0994	1.1011		2.2074	1.5749	2.6677	2.5408
H13	4.0942	3.1193	3.0716	3.9515	4.0481	3.2777	2.8952	2.3173	2.2065	2.3919	3.0269	2.2074		1.1133	2.2896	2.1261
C14	3.4427	2.9030	2.4802	2.9684	3.4318	2.4927	2.2004	2.1993	1.5675	2.2372	2.1890	1.5749	1.1133		1.9428	1.4595
H15	4.7851	4.6239	4.0618	4.2768	5.2130	4.1793	3.4196	3.9788	3.2908	2.9650	2.6092	2.6677	2.2896	1.9428		1.0236
O16	4.4559	4.2839	3.6631	3.5071	4.4362	3.4401	2.4230	3.2273	2.4488	3.1685	2.5520	2.5408	2.1261	1.4595	1.0236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.130	H1	C3	C6	112.723
H1	C3	C12	112.517	H2	C3	C6	109.867
H2	C3	C12	110.058	C3	C6	H4	109.615
C3	C6	H5	112.686	C3	C6	C9	103.993
C3	C12	H10	112.715	C3	C12	H11	109.760
C3	C12	C14	105.235	H4	C6	H5	108.107
H4	C6	C9	109.970	H5	C6	C9	112.419
C6	C3	C12	103.495	C6	C9	H7	112.414
C6	C9	H8	110.418	C6	C9	C14	106.201
H7	C9	H8	108.025	H7	C9	C14	109.910
H8	C9	C14	109.866	C9	C14	C12	105.514
C9	C14	H13	109.617	C9	C14	O16	107.938
H10	C12	H11	108.232	H10	C12	C14	112.333
H11	C12	C14	108.471	C12	C14	H13	109.187
C12	C14	O16	113.665	H13	C14	O16	110.736
C14	O16	H15	101.517

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B1B95/STO-3G

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	0.073
2	H	0.071
3	C	-0.140
4	H	0.074
5	H	0.072
6	C	-0.140
7	H	0.083
8	H	0.072
9	C	-0.147
10	H	0.069
11	H	0.074
12	C	-0.155
13	H	0.058
14	C	0.022
15	H	0.166
16	O	-0.254

	x	y	z	Total
	-0.298	1.026	0.690	1.272
CHELPG
AIM
ESP

	x	y	z
x	4.824	0.291	-0.133
y	0.291	4.350	0.028
z	-0.133	0.028	3.876

<r²>	164.182
(<r²>)^1/2	12.813

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)