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	hartrees
Energy at 0K	-271.884404
Energy at 298.15K	-271.896395
HF Energy	-271.884404
Nuclear repulsion energy	253.963997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3666	16.82
2	A	3099	3000	79.32
3	A	3084	2986	20.14
4	A	3072	2974	15.01
5	A	3067	2970	41.94
6	A	3051	2954	41.88
7	A	3040	2944	29.86
8	A	3029	2933	24.65
9	A	3023	2927	33.52
10	A	2958	2864	46.26
11	A	1527	1479	2.23
12	A	1504	1456	4.01
13	A	1501	1454	1.40
14	A	1495	1447	1.03
15	A	1418	1373	3.80
16	A	1373	1329	22.77
17	A	1336	1294	0.08
18	A	1328	1286	2.62
19	A	1316	1274	5.25
20	A	1298	1257	5.80
21	A	1277	1236	4.01
22	A	1261	1221	15.31
23	A	1206	1168	6.28
24	A	1195	1157	13.62
25	A	1183	1145	5.14
26	A	1086	1052	45.04
27	A	1069	1035	52.32
28	A	1037	1004	10.46
29	A	982	951	0.25
30	A	961	930	8.77
31	A	945	915	4.25
32	A	892	863	0.06
33	A	877	849	0.03
34	A	810	784	1.58
35	A	765	741	0.85
36	A	609	589	0.52
37	A	530	513	5.90
38	A	452	437	6.11
39	A	352	340	13.00
40	A	278	269	97.64
41	A	176	171	1.19
42	A	37	36	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	-2.157	1.239	-0.665
H2	-1.795	1.135	1.047
C3	-1.477	0.791	0.060
H4	-2.091	-1.134	-0.831
H5	-1.942	-1.175	0.913
C6	-1.494	-0.766	0.005
H7	0.244	-1.376	-1.176
H8	0.213	-2.112	0.425
C9	-0.020	-1.202	-0.129
H10	0.255	2.143	0.264
H11	0.190	1.263	-1.269
C12	-0.014	1.189	-0.196
H13	0.771	0.034	1.453
C14	0.787	0.002	0.353
H15	2.629	0.651	0.224
O16	2.124	-0.094	-0.117

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7528	1.0909	2.3799	2.8921	2.2159	3.5874	4.2473	3.2889	2.7391	2.4237	2.1944	3.8096	3.3521	4.9034	4.5173
H2	1.7528		1.0924	2.9605	2.3186	2.1893	3.9256	3.8689	3.1624	2.4158	3.0528	2.1728	2.8220	2.9045	4.5261	4.2691
C3	1.0909	1.0924		2.2082	2.1923	1.5582	3.0311	3.3790	2.4762	2.2076	2.1837	1.5378	2.7505	2.4155	4.1116	3.7122
H4	2.3799	2.9605	2.2082		1.7512	1.0908	2.3730	2.8008	2.1881	4.1770	3.3379	3.1803	3.8434	3.3132	5.1552	4.3995
H5	2.8921	2.3186	2.1923	1.7512		1.0916	3.0304	2.4002	2.1867	4.0324	3.9049	3.2458	3.0183	3.0244	4.9697	4.3308
C6	2.2159	2.1893	1.5582	1.0908	1.0916		2.1886	2.2146	1.5438	3.4055	2.9291	2.4611	2.8053	2.4329	4.3657	3.6822
H7	3.5874	3.9256	3.0311	2.3730	3.0304	2.1886		1.7623	1.0935	3.8029	2.6420	2.7585	3.0294	2.1290	3.4287	2.5097
H8	4.2473	3.8689	3.3790	2.8008	2.4002	2.2146	1.7623		1.0908	4.2589	3.7769	3.3672	2.4440	2.1923	3.6757	2.8313
C9	3.2889	3.1624	2.4762	2.1881	2.1867	1.5438	1.0935	1.0908		3.3798	2.7242	2.3924	2.1577	1.5278	3.2517	2.4129
H10	2.7391	2.4158	2.2076	4.1770	4.0324	3.4055	3.8029	4.2589	3.3798		1.7684	1.0931	2.4758	2.2080	2.8038	2.9396
H11	2.4237	3.0528	2.1837	3.3379	3.9049	2.9291	2.6420	3.7769	2.7242	1.7684		1.0941	3.0425	2.1393	2.9244	2.6287
C12	2.1944	2.1728	1.5378	3.1803	3.2458	2.4611	2.7585	3.3672	2.3924	1.0931	1.0941		2.1613	1.5339	2.7298	2.4948
H13	3.8096	2.8220	2.7505	3.8434	3.0183	2.8053	3.0294	2.4440	2.1577	2.4758	3.0425	2.1613		1.1007	2.3115	2.0761
C14	3.3521	2.9045	2.4155	3.3132	3.0244	2.4329	2.1290	2.1923	1.5278	2.2080	2.1393	1.5339	1.1007		1.9566	1.4197
H15	4.9034	4.5261	4.1116	5.1552	4.9697	4.3657	3.4287	3.6757	3.2517	2.8038	2.9244	2.7298	2.3115	1.9566		0.9624
O16	4.5173	4.2691	3.7122	4.3995	4.3308	3.6822	2.5097	2.8313	2.4129	2.9396	2.6287	2.4948	2.0761	1.4197	0.9624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.804	H1	C3	C6	112.344
H1	C3	C12	112.066	H2	C3	C6	110.132
H2	C3	C12	110.247	C3	C6	H4	111.726
C3	C6	H5	110.414	C3	C6	C9	105.930
C3	C12	H10	113.003	C3	C12	H11	111.007
C3	C12	C14	103.695	H4	C6	H5	106.719
H4	C6	C9	111.142	H5	C6	C9	110.980
C6	C3	C12	105.292	C6	C9	H7	111.022
C6	C9	H8	113.288	C6	C9	C14	104.758
H7	C9	H8	107.577	H7	C9	C14	107.465
H8	C9	C14	112.622	C9	C14	C12	102.776
C9	C14	H13	109.271	C9	C14	O16	109.840
H10	C12	H11	107.904	H10	C12	C14	113.319
H11	C12	C14	107.809	C12	C14	H13	109.130
C12	C14	O16	115.218	H13	C14	O16	110.271
C14	O16	H15	108.931

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: TPSSh/cc-pVTZ

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	0.059
2	H	0.051
3	C	-0.124
4	H	0.060
5	H	0.058
6	C	-0.119
7	H	0.053
8	H	0.060
9	C	-0.100
10	H	0.048
11	H	0.047
12	C	-0.095
13	H	0.025
14	C	0.130
15	H	0.198
16	O	-0.349

	x	y	z	Total
	0.540	-1.114	0.805	1.476
CHELPG
AIM
ESP

	x	y	z
x	9.942	0.177	0.001
y	0.177	9.353	-0.066
z	0.001	-0.066	8.107

<r²>	166.284
(<r²>)^1/2	12.895

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)