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	hartrees
Energy at 0K	-268.926324
Energy at 298.15K	-268.936623
Nuclear repulsion energy	243.298263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3048	22.63
2	A	3323	3020	3.74
3	A	3241	2945	50.55
4	A	3208	2915	67.60
5	A	3182	2891	52.46
6	A	3163	2874	15.97
7	A	3147	2859	51.73
8	A	3141	2854	33.20
9	A	1847	1678	105.45
10	A	1639	1489	1.95
11	A	1618	1470	2.76
12	A	1602	1456	2.72
13	A	1559	1416	4.26
14	A	1526	1386	7.07
15	A	1497	1360	1.47
16	A	1472	1338	5.39
17	A	1410	1281	10.51
18	A	1386	1259	129.23
19	A	1358	1234	6.27
20	A	1314	1194	2.07
21	A	1206	1096	20.68
22	A	1200	1091	80.62
23	A	1135	1031	17.72
24	A	1121	1019	3.56
25	A	1090	990	0.53
26	A	1012	919	26.13
27	A	969	880	13.47
28	A	963	875	8.76
29	A	901	819	3.16
30	A	841	764	28.17
31	A	806	733	8.85
32	A	551	500	7.47
33	A	533	485	2.75
34	A	485	441	12.40
35	A	301	274	0.64
36	A	195	178	3.43

Atom	x (Å)	y (Å)	z (Å)
H1	1.736	1.738	-0.173
C2	0.942	1.023	-0.077
H3	-0.556	2.419	0.095
C4	-0.321	1.373	0.056
H5	-2.249	0.656	-0.518
H6	-1.831	0.300	1.131
C7	-1.428	0.355	0.123
H8	-0.812	-1.046	-1.392
H9	-1.553	-1.810	-0.004
C10	-0.890	-1.009	-0.311
H11	0.912	-2.175	-0.026
H12	0.431	-1.226	1.373
C13	0.488	-1.233	0.287
O14	1.397	-0.239	-0.120

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0725	2.4068	2.1021	4.1445	4.0618	3.4661	3.9659	4.8411	3.8031	4.0014	3.5891	3.2550	2.0070
C2	1.0725		2.0552	1.3177	3.2430	3.1109	2.4710	3.0145	3.7763	2.7466	3.1989	2.7252	2.3301	1.3429
H3	2.4068	2.0552		1.0729	2.5204	2.6813	2.2409	3.7795	4.3461	3.4680	4.8246	3.9873	3.8030	3.3062
C4	2.1021	1.3177	1.0729		2.1360	2.1421	1.5055	2.8617	3.4136	2.4763	3.7571	3.0097	2.7382	2.3629
H5	4.1445	3.2430	2.5204	2.1360		1.7378	1.0846	2.3931	2.6131	2.1587	4.2720	3.7822	3.4215	3.7759
H6	4.0618	3.1109	2.6813	2.1421	1.7378		1.0868	3.0361	2.4119	2.1627	3.8720	2.7403	2.9052	3.5043
C7	3.4661	2.4710	2.2409	1.5055	1.0846	1.0868		2.1539	2.1722	1.5288	3.4495	2.7422	2.4935	2.8973
H8	3.9659	3.0145	3.7795	2.8617	2.3931	3.0361	2.1539		1.7495	1.0848	2.4721	3.0370	2.1316	2.6735
H9	4.8411	3.7763	4.3461	3.4136	2.6131	2.4119	2.1722	1.7495		1.0840	2.4922	2.4848	2.1409	3.3442
C10	3.8031	2.7466	3.4680	2.4763	2.1587	2.1627	1.5288	1.0848	1.0840		2.1657	2.1517	1.5191	2.4211
H11	4.0014	3.1989	4.8246	3.7571	4.2720	3.8720	3.4495	2.4721	2.4922	2.1657		1.7575	1.0800	1.9975
H12	3.5891	2.7252	3.9873	3.0097	3.7822	2.7403	2.7422	3.0370	2.4848	2.1517	1.7575		1.0872	2.0337
C13	3.2550	2.3301	3.8030	2.7382	3.4215	2.9052	2.4935	2.1316	2.1409	1.5191	1.0800	1.0872		1.4068
O14	2.0070	1.3429	3.3062	2.3629	3.7759	3.5043	2.8973	2.6735	3.3442	2.4211	1.9975	2.0337	1.4068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.827	H1	C2	O14	111.898
C2	C4	H3	118.209	C2	C4	C7	122.011
C2	O14	C13	115.835	H3	C4	C7	119.767
C4	C2	O14	125.273	C4	C7	H5	110.052
C4	C7	H6	110.410	C4	C7	C10	109.391
H5	C7	H6	106.319	H5	C7	C10	110.224
H6	C7	C10	110.410	C7	C10	H8	109.827
C7	C10	H9	111.342	C7	C10	C13	109.796
H8	C10	H9	107.537	H8	C10	C13	108.751
H9	C10	C13	109.525	C10	C13	H11	111.761
C10	C13	H12	110.195	C10	C13	O14	111.622
H11	C13	H12	108.384	H11	C13	O14	106.136
H12	C13	O14	108.582

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.129
2	C	0.289
3	H	0.107
4	C	-0.087
5	H	0.119
6	H	0.148
7	C	-0.274
8	H	0.137
9	H	0.115
10	C	-0.175
11	H	0.115
12	H	0.126
13	C	0.142
14	O	-0.892

	x	y	z	Total
	-1.263	-0.461	0.324	1.383
CHELPG
AIM
ESP

	x	y	z
x	9.557	-0.231	-0.103
y	-0.231	9.047	-0.021
z	-0.103	-0.021	7.149

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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