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	hartrees
Energy at 0K	-271.698027
Energy at 298.15K
HF Energy	-271.698027
Nuclear repulsion energy	253.155150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3688	13.83
2	A	3061	3017	83.10
3	A	3049	3005	22.17
4	A	3035	2991	6.42
5	A	3028	2984	50.35
6	A	3009	2966	43.32
7	A	2999	2956	33.41
8	A	2992	2949	25.79
9	A	2983	2940	38.47
10	A	2904	2863	54.70
11	A	1496	1474	2.83
12	A	1473	1452	4.79
13	A	1470	1449	2.58
14	A	1461	1440	0.82
15	A	1395	1375	2.99
16	A	1348	1329	23.41
17	A	1311	1292	0.34
18	A	1302	1283	2.60
19	A	1294	1275	3.75
20	A	1277	1259	3.42
21	A	1254	1236	14.21
22	A	1236	1219	2.46
23	A	1187	1170	16.50
24	A	1176	1159	4.72
25	A	1169	1152	1.87
26	A	1057	1042	19.19
27	A	1044	1029	74.59
28	A	1017	1003	18.84
29	A	971	957	0.60
30	A	957	943	5.28
31	A	935	921	9.02
32	A	876	863	0.02
33	A	857	845	0.05
34	A	803	791	1.18
35	A	752	742	1.61
36	A	617	608	0.43
37	A	527	520	5.95
38	A	465	459	6.23
39	A	351	346	13.47
40	A	268	264	108.66
41	A	176	173	1.00
42	A	38i	37i	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	-2.171	1.268	-0.629
H2	-1.769	1.120	1.078
C3	-1.475	0.796	0.072
H4	-2.071	-1.106	-0.886
H5	-1.991	-1.189	0.867
C6	-1.503	-0.763	-0.017
H7	0.260	-1.413	-1.151
H8	0.196	-2.110	0.473
C9	-0.023	-1.210	-0.111
H10	0.266	2.150	0.250
H11	0.182	1.253	-1.281
C12	-0.013	1.190	-0.202
H13	0.780	0.049	1.459
C14	0.786	0.003	0.355
H15	2.609	0.687	0.180
O16	2.135	-0.100	-0.118

	H1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	C14	H15	O16
H1		1.7594	1.0945	2.3903	2.8821	2.2240	3.6562	4.2687	3.3198	2.7365	2.4412	2.2007	3.8144	3.3629	4.8827	4.5462
H2	1.7594		1.0966	2.9844	2.3296	2.1942	3.9370	3.8285	3.1449	2.4266	3.0636	2.1738	2.7908	2.8805	4.4902	4.2612
C3	1.0945	1.0966		2.2119	2.1993	1.5616	3.0636	3.3755	2.4831	2.2131	2.1876	1.5390	2.7506	2.4126	4.0875	3.7244
H4	2.3903	2.9844	2.2119		1.7568	1.0946	2.3661	2.8277	2.1926	4.1664	3.2865	3.1591	3.8685	3.3068	5.1251	4.3928
H5	2.8821	2.3296	2.1993	1.7568		1.0952	3.0306	2.4051	2.1969	4.0772	3.9112	3.2733	3.0919	3.0645	5.0154	4.3792
C6	2.2240	2.1942	1.5616	1.0946	1.0952		2.1944	2.2222	1.5484	3.4183	2.9158	2.4635	2.8366	2.4416	4.3649	3.6990
H7	3.6562	3.9370	3.0636	2.3661	3.0306	2.1944		1.7677	1.0969	3.8285	2.6709	2.7845	3.0366	2.1331	3.4216	2.5117
H8	4.2687	3.8285	3.3755	2.8277	2.4051	2.2222	1.7677		1.0941	4.2656	3.7924	3.3744	2.4438	2.1960	3.7056	2.8542
C9	3.3198	3.1449	2.4831	2.1926	2.1969	1.5484	1.0969	1.0941		3.3917	2.7350	2.4022	2.1667	1.5306	3.2584	2.4271
H10	2.7365	2.4266	2.2131	4.1664	4.0772	3.4183	3.8285	4.2656	3.3917		1.7757	1.0967	2.4778	2.2115	2.7627	2.9473
H11	2.4412	3.0636	2.1876	3.2865	3.9112	2.9158	2.6709	3.7924	2.7350	1.7757		1.0981	3.0520	2.1458	2.8893	2.6451
C12	2.2007	2.1738	1.5390	3.1591	3.2733	2.4635	2.7845	3.3744	2.4022	1.0967	1.0981		2.1657	1.5358	2.6975	2.5070
H13	3.8144	2.7908	2.7506	3.8685	3.0919	2.8366	3.0366	2.4438	2.1667	2.4778	3.0520	2.1657		1.1050	2.3217	2.0848
C14	3.3629	2.8805	2.4126	3.3068	3.0645	2.4416	2.1331	2.1960	1.5306	2.2115	2.1458	1.5358	1.1050		1.9558	1.4334
H15	4.8827	4.4902	4.0875	5.1251	5.0154	4.3649	3.4216	3.7056	3.2584	2.7627	2.8893	2.6975	2.3217	1.9558		0.9665
O16	4.5462	4.2612	3.7244	4.3928	4.3792	3.6990	2.5117	2.8542	2.4271	2.9473	2.6451	2.5070	2.0848	1.4334	0.9665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	106.829	H1	C3	C6	112.524
H1	C3	C12	112.265	H2	C3	C6	110.038
H2	C3	C12	110.000	C3	C6	H4	111.550
C3	C6	H5	110.516	C3	C6	C9	105.957
C3	C12	H10	113.141	C3	C12	H11	111.004
C3	C12	C14	103.377	H4	C6	H5	106.692
H4	C6	C9	110.949	H5	C6	C9	111.252
C6	C3	C12	105.216	C6	C9	H7	110.951
C6	C9	H8	113.361	C6	C9	C14	104.928
H7	C9	H8	107.569	H7	C9	C14	107.397
H8	C9	C14	112.516	C9	C14	C12	103.147
C9	C14	H13	109.534	C9	C14	O16	109.900
H10	C12	H11	108.006	H10	C12	C14	113.239
H11	C12	C14	107.961	C12	C14	H13	109.098
C12	C14	O16	115.155	H13	C14	O16	109.753
C14	O16	H15	107.574

All results from a given calculation for C₅H₁₀O (Cyclopentanol)

using model chemistry: B97D3/TZVP

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	0.113
2	H	0.105
3	C	-0.225
4	H	0.108
5	H	0.109
6	C	-0.226
7	H	0.108
8	H	0.114
9	C	-0.182
10	H	0.109
11	H	0.106
12	C	-0.215
13	H	0.091
14	C	-0.032
15	H	0.255
16	O	-0.338

	x	y	z	Total
	-0.695	1.212	0.786	1.603
CHELPG
AIM
ESP

	x	y	z
x	10.037	0.174	-0.038
y	0.174	9.464	0.059
z	-0.038	0.059	8.275

<r²>	167.548
(<r²>)^1/2	12.944

All results from a given calculation for C5H10O (Cyclopentanol)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₅H₁₀O (Cyclopentanol)