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	hartrees
Energy at 0K	-270.453446
Energy at 298.15K	-270.463159
Nuclear repulsion energy	238.133750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3120	22.48
2	A	3104	3098	2.92
3	A	3035	3029	33.26
4	A	3009	3003	42.42
5	A	2971	2966	47.78
6	A	2960	2955	13.24
7	A	2935	2929	50.91
8	A	2921	2916	36.03
9	A	1631	1628	78.26
10	A	1446	1443	2.63
11	A	1433	1430	3.51
12	A	1422	1419	2.18
13	A	1369	1367	3.29
14	A	1335	1332	2.84
15	A	1310	1308	1.70
16	A	1295	1292	3.58
17	A	1245	1243	2.23
18	A	1216	1214	42.27
19	A	1193	1190	26.52
20	A	1159	1157	3.72
21	A	1061	1059	4.11
22	A	1036	1034	74.06
23	A	1015	1013	28.05
24	A	995	994	3.21
25	A	904	903	7.11
26	A	883	882	1.04
27	A	863	862	13.53
28	A	850	849	8.89
29	A	802	800	11.45
30	A	729	728	4.14
31	A	703	701	31.33
32	A	495	494	3.89
33	A	480	479	1.78
34	A	432	431	12.44
35	A	266	265	0.47
36	A	172	172	2.48

Atom	x (Å)	y (Å)	z (Å)
H1	1.705	1.839	-0.200
C2	0.920	1.082	-0.081
H3	-0.679	2.439	0.087
C4	-0.392	1.381	0.062
H5	-2.316	0.581	-0.524
H6	-1.881	0.224	1.154
C7	-1.463	0.308	0.128
H8	-0.784	-1.079	-1.425
H9	-1.517	-1.894	-0.018
C10	-0.869	-1.051	-0.322
H11	1.004	-2.182	-0.046
H12	0.471	-1.244	1.397
C13	0.527	-1.246	0.289
O14	1.457	-0.191	-0.110

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0967	2.4754	2.1625	4.2258	4.1591	3.5344	4.0263	4.9350	3.8720	4.0849	3.6849	3.3380	2.0468
C2	1.0967		2.1037	1.3530	3.3047	3.1788	2.5149	3.0633	3.8479	2.7947	3.2661	2.7926	2.3900	1.3822
H3	2.4754	2.1037		1.0969	2.5503	2.7360	2.2715	3.8304	4.4150	3.5188	4.9200	4.0750	3.8824	3.3937
C4	2.1625	1.3530	1.0969		2.1644	2.1784	1.5179	2.9006	3.4640	2.5074	3.8281	3.0689	2.7919	2.4325
H5	4.2258	3.3047	2.5503	2.1644		1.7693	1.1078	2.4319	2.6502	2.1904	4.3458	3.8461	3.4759	3.8734
H6	4.1591	3.1788	2.7360	2.1784	1.7693		1.1104	3.0902	2.4484	2.1972	3.9434	2.7836	2.9507	3.5928
C7	3.5344	2.5149	2.2715	1.5179	1.1078	1.1104		2.1896	2.2075	1.5494	3.5092	2.7859	2.5298	2.9719
H8	4.0263	3.0633	3.8304	2.9006	2.4319	3.0902	2.1896		1.7838	1.1064	2.5132	3.0935	2.1645	2.7462
H9	4.9350	3.8479	4.4150	3.4640	2.6502	2.4484	2.2075	1.7838		1.1065	2.5372	2.5258	2.1664	3.4286
C10	3.8720	2.7947	3.5188	2.5074	2.1904	2.1972	1.5494	1.1064	1.1065		2.2054	2.1888	1.5365	2.4890
H11	4.0849	3.2661	4.9200	3.8281	4.3458	3.9434	3.5092	2.5132	2.5372	2.2054		1.8018	1.1029	2.0435
H12	3.6849	2.7926	4.0750	3.0689	3.8461	2.7836	2.7859	3.0935	2.5258	2.1888	1.8018		1.1097	2.0860
C13	3.3380	2.3900	3.8824	2.7919	3.4759	2.9507	2.5298	2.1645	2.1664	1.5365	1.1029	1.1097		1.4616
O14	2.0468	1.3822	3.3937	2.4325	3.8734	3.5928	2.9719	2.7462	3.4286	2.4890	2.0435	2.0860	1.4616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.620	H1	C2	O14	110.797
C2	C4	H3	117.967	C2	C4	C7	122.221
C2	O14	C13	114.340	H3	C4	C7	119.763
C4	C2	O14	125.581	C4	C7	H5	110.058
C4	C7	H6	111.012	C4	C7	C10	109.665
H5	C7	H6	105.809	H5	C7	C10	109.930
H6	C7	C10	110.305	C7	C10	H8	109.952
C7	C10	H9	111.345	C7	C10	C13	110.127
H8	C10	H9	107.437	H8	C10	C13	108.884
H9	C10	C13	109.023	C10	C13	H11	112.307
C10	C13	H12	110.580	C10	C13	O14	112.209
H11	C13	H12	109.040	H11	C13	O14	104.789
H12	C13	O14	107.648

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.747
2	C	0.478
3	H	-0.773
4	C	1.130
5	H	-0.419
6	H	-0.443
7	C	0.976
8	H	-0.574
9	H	-0.394
10	C	1.010
11	H	-0.528
12	H	-0.508
13	C	1.300
14	O	-0.505

	x	y	z	Total
	-1.242	-0.663	0.254	1.431
CHELPG
AIM
ESP

	x	y	z
x	11.022	-0.190	-0.121
y	-0.190	10.772	-0.068
z	-0.121	-0.068	8.110

<r²>	145.028
(<r²>)^1/2	12.043

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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