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	hartrees
Energy at 0K	-267.066268
Energy at 298.15K	-267.075873
Nuclear repulsion energy	237.683475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3496	3087	7.01
2	A	3489	3081	0.77
3	A	3452	3048	7.80
4	A	3443	3040	1.51
5	A	3434	3032	1.55
6	A	3375	2981	0.69
7	A	3340	2949	4.09
8	A	3310	2922	9.02
9	A	1873	1654	47.62
10	A	1667	1472	0.60
11	A	1650	1457	1.06
12	A	1640	1448	0.96
13	A	1538	1358	2.12
14	A	1507	1330	8.91
15	A	1499	1323	2.15
16	A	1441	1272	16.06
17	A	1378	1217	1.31
18	A	1354	1195	16.40
19	A	1333	1177	17.78
20	A	1270	1121	5.82
21	A	1194	1054	24.81
22	A	1180	1042	2.26
23	A	1155	1020	4.35
24	A	1087	959	3.04
25	A	1014	895	2.30
26	A	1007	889	1.13
27	A	984	869	7.04
28	A	950	839	0.65
29	A	908	802	1.25
30	A	795	702	1.68
31	A	755	667	13.43
32	A	527	465	0.94
33	A	502	443	1.20
34	A	446	394	10.60
35	A	270	239	0.52
36	A	185	163	2.11

Atom	x (Å)	y (Å)	z (Å)
H1	1.607	1.914	-0.195
C2	0.865	1.109	-0.076
H3	-0.791	2.394	0.081
C4	-0.446	1.358	0.059
H5	-2.347	0.492	-0.505
H6	-1.868	0.135	1.162
C7	-1.482	0.247	0.133
H8	-0.737	-1.079	-1.433
H9	-1.445	-1.945	-0.046
C10	-0.836	-1.077	-0.337
H11	1.056	-2.153	0.001
H12	0.475	-1.196	1.406
C13	0.571	-1.205	0.299
O14	1.502	-0.144	-0.117

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.1007	2.4605	2.1417	4.2125	4.1325	3.5245	3.9980	4.9220	3.8635	4.1089	3.6762	3.3236	2.0619
C2	1.1007		2.1024	1.3416	3.2986	3.1547	2.5090	3.0326	3.8295	2.7816	3.2687	2.7679	2.3629	1.4057
H3	2.4605	2.1024		1.0928	2.5265	2.7266	2.2560	3.7894	4.3903	3.4963	4.9094	4.0313	3.8549	3.4261
C4	2.1417	1.3416	1.0928		2.1630	2.1759	1.5201	2.8717	3.4520	2.4967	3.8195	3.0308	2.7679	2.4656
H5	4.2125	3.2986	2.5265	2.1630		1.7709	1.1023	2.4329	2.6385	2.1844	4.3399	3.8030	3.4698	3.9196
H6	4.1325	3.1547	2.7266	2.1759	1.7709		1.1046	3.0800	2.4421	2.1866	3.8907	2.7058	2.9135	3.6151
C7	3.5245	2.5090	2.2560	1.5201	1.1023	1.1046		2.1834	2.2000	1.5466	3.4964	2.7446	2.5203	3.0195
H8	3.9980	3.0326	3.7894	2.8717	2.4329	3.0800	2.1834		1.7817	1.1002	2.5351	3.0888	2.1744	2.7600
H9	4.9220	3.8295	4.3903	3.4520	2.6385	2.4421	2.2000	1.7817		1.1003	2.5108	2.5209	2.1751	3.4544
C10	3.8635	2.7816	3.4963	2.4967	2.1844	2.1866	1.5466	1.1002	1.1003		2.2031	2.1839	1.5491	2.5260
H11	4.1089	3.2687	4.9094	3.8195	4.3399	3.8907	3.4964	2.5351	2.5108	2.2031		1.7967	1.1063	2.0616
H12	3.6762	2.7679	4.0313	3.0308	3.8030	2.7058	2.7446	3.0888	2.5209	2.1839	1.7967		1.1104	2.1168
C13	3.3236	2.3629	3.8549	2.7679	3.4698	2.9135	2.5203	2.1744	2.1751	1.5491	1.1063	1.1104		1.4720
O14	2.0619	1.4057	3.4261	2.4656	3.9196	3.6151	3.0195	2.7600	3.4544	2.5260	2.0616	2.1168	1.4720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.238	H1	C2	O14	110.109
C2	C4	H3	119.100	C2	C4	C7	122.381
C2	O14	C13	110.370	H3	C4	C7	118.485
C4	C2	O14	127.641	C4	C7	H5	110.123
C4	C7	H6	111.001	C4	C7	C10	108.996
H5	C7	H6	106.728	H5	C7	C10	109.968
H6	C7	C10	110.007	C7	C10	H8	110.016
C7	C10	H9	111.322	C7	C10	C13	109.001
H8	C10	H9	108.134	H8	C10	C13	109.145
H9	C10	C13	109.190	C10	C13	H11	111.029
C10	C13	H12	109.291	C10	C13	O14	113.437
H11	C13	H12	108.296	H11	C13	O14	105.301
H12	C13	O14	109.316

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)

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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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	H	0.084
2	C	-0.007
3	H	0.074
4	C	-0.128
5	H	0.081
6	H	0.076
7	C	-0.145
8	H	0.082
9	H	0.080
10	C	-0.145
11	H	0.087
12	H	0.080
13	C	-0.046
14	O	-0.174

	x	y	z	Total
	-0.938	-0.595	0.263	1.141
CHELPG
AIM
ESP

	x	y	z
x	5.329	-0.285	-0.237
y	-0.285	5.261	-0.127
z	-0.237	-0.127	2.751

<r²>	142.862
(<r²>)^1/2	11.953

All results from a given calculation for C5H8O (2H-Pyran, 3,4-dihydro-)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)