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	hartrees
Energy at 0K	-271.693386
Energy at 298.15K	-271.706240
Nuclear repulsion energy	257.102299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3011	36.00
2	A'	3094	2976	82.40
3	A'	3080	2963	41.34
4	A'	3041	2925	10.47
5	A'	3022	2907	29.90
6	A'	2989	2876	96.08
7	A'	1548	1489	5.75
8	A'	1534	1476	5.94
9	A'	1532	1474	5.74
10	A'	1432	1377	2.10
11	A'	1406	1353	1.22
12	A'	1321	1270	0.72
13	A'	1306	1256	5.63
14	A'	1197	1151	2.60
15	A'	1062	1022	4.90
16	A'	1032	993	7.28
17	A'	886	853	7.43
18	A'	855	823	11.91
19	A'	808	777	8.18
20	A'	568	547	4.71
21	A'	439	422	3.17
22	A'	389	374	5.64
23	A'	240	231	5.74
24	A"	3126	3007	41.60
25	A"	3085	2968	30.12
26	A"	3040	2925	42.82
27	A"	2983	2870	18.35
28	A"	1533	1475	0.35
29	A"	1522	1464	3.01
30	A"	1411	1358	4.64
31	A"	1398	1345	0.78
32	A"	1391	1338	5.22
33	A"	1318	1268	5.16
34	A"	1227	1180	16.41
35	A"	1201	1155	3.32
36	A"	1101	1059	5.88
37	A"	1060	1020	72.92
38	A"	1007	968	8.39
39	A"	888	855	2.70
40	A"	835	803	1.84
41	A"	464	446	0.02
42	A"	237	228	0.77

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.446	0.000
C2	0.056	-1.469	0.000
H3	-1.006	-1.757	0.000
H4	0.637	-2.399	0.000
C5	0.360	-0.643	1.268
C6	0.360	-0.643	-1.268
C7	-0.354	0.713	-1.212
C8	-0.354	0.713	1.212
H9	0.051	-1.187	2.171
H10	0.051	-1.187	-2.171
H11	1.441	-0.469	1.344
H12	1.441	-0.469	-1.344
H13	-1.448	0.571	-1.248
H14	-1.448	0.571	1.248
H15	-0.061	1.365	-2.037
H16	-0.061	1.365	2.037

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9160	3.3580	3.8983	2.4703	2.4703	1.4604	1.4604	3.4132	3.4132	2.7481	2.7481	2.1025	2.1025	2.0400	2.0400
C2	2.9160		1.1009	1.0969	1.5437	1.5437	2.5291	2.5291	2.1889	2.1889	2.1739	2.1739	2.8247	2.8247	3.4924	3.4924
H3	3.3580	1.1009		1.7644	2.1717	2.1717	2.8272	2.8272	2.4811	2.4811	3.0753	3.0753	2.6777	2.6777	3.8461	3.8461
H4	3.8983	1.0969	1.7644		2.1842	2.1842	3.4837	3.4837	2.5544	2.5544	2.4862	2.4862	3.8373	3.8373	4.3370	4.3370
C5	2.4703	1.5437	2.1717	2.1842		2.5363	2.9150	1.5330	1.0981	3.4952	1.0981	2.8328	3.3270	2.1772	3.8904	2.1909
C6	2.4703	1.5437	2.1717	2.1842	2.5363		1.5330	2.9150	3.4952	1.0981	2.8328	1.0981	2.1772	3.3270	2.1909	3.8904
C7	1.4604	2.5291	2.8272	3.4837	2.9150	1.5330		2.4236	3.9005	2.1662	3.3397	2.1534	1.1033	2.6953	1.0924	3.3270
C8	1.4604	2.5291	2.8272	3.4837	1.5330	2.9150	2.4236		2.1662	3.9005	2.1534	3.3397	2.6953	1.1033	3.3270	1.0924
H9	3.4132	2.1889	2.4811	2.5544	1.0981	3.4952	3.9005	2.1662		4.3413	1.7693	3.8474	4.1257	2.4878	4.9228	2.5580
H10	3.4132	2.1889	2.4811	2.5544	3.4952	1.0981	2.1662	3.9005	4.3413		3.8474	1.7693	2.4878	4.1257	2.5580	4.9228
H11	2.7481	2.1739	3.0753	2.4862	1.0981	2.8328	3.3397	2.1534	1.7693	3.8474		2.6886	4.0181	3.0719	4.1299	2.4699
H12	2.7481	2.1739	3.0753	2.4862	2.8328	1.0981	2.1534	3.3397	3.8474	1.7693	2.6886		3.0719	4.0181	2.4699	4.1299
H13	2.1025	2.8247	2.6777	3.8373	3.3270	2.1772	1.1033	2.6953	4.1257	2.4878	4.0181	3.0719		2.4952	1.7827	3.6532
H14	2.1025	2.8247	2.6777	3.8373	2.1772	3.3270	2.6953	1.1033	2.4878	4.1257	3.0719	4.0181	2.4952		3.6532	1.7827
H15	2.0400	3.4924	3.8461	4.3370	3.8904	2.1909	1.0924	3.3270	4.9228	2.5580	4.1299	2.4699	1.7827	3.6532		4.0749
H16	2.0400	3.4924	3.8461	4.3370	2.1909	3.8904	3.3270	1.0924	2.5580	4.9228	2.4699	4.1299	3.6532	1.7827	4.0749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.206	O1	C7	H13	109.402
O1	C7	H15	105.179	O1	C8	C5	111.206
O1	C8	H14	109.402	O1	C8	H16	105.179
C2	C5	C8	110.575	C2	C5	H9	110.776
C2	C5	H11	109.601	C2	C6	C7	110.575
C2	C6	H10	110.776	C2	C6	H12	109.601
H3	C2	H4	106.802	H3	C2	C5	109.261
H3	C2	C6	109.261	H4	C2	C5	110.481
H4	C2	C6	110.481	C5	C2	C6	110.470
C5	C8	H14	110.287	C5	C8	H16	112.038
C6	C7	H13	110.287	C6	C7	H15	112.038
C7	O1	C8	112.153	C7	C6	H10	109.731
C7	C6	H12	108.739	C8	C5	H9	109.731
C8	C5	H11	108.739	H9	C5	H11	107.341
H10	C6	H12	107.341	H13	C7	H15	108.567
H14	C8	H16	108.567

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)

using model chemistry: B3LYP/6-31G

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	O	-0.512
2	C	-0.250
3	H	0.123
4	H	0.131
5	C	-0.253
6	C	-0.253
7	C	-0.022
8	C	-0.022
9	H	0.124
10	H	0.124
11	H	0.140
12	H	0.140
13	H	0.117
14	H	0.117
15	H	0.147
16	H	0.147

	x	y	z	Total
	-0.491	-1.766	0.000	1.832
CHELPG
AIM
ESP

	x	y	z
x	7.343	-0.101	0.000
y	-0.101	7.745	0.000
z	0.000	0.000	8.906

<r²>	155.385
(<r²>)^1/2	12.465

All results from a given calculation for C5H10O (2H-Pyran, tetrahydro-)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)