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	hartrees
Energy at 0K	-270.540911
Energy at 298.15K	-270.550853
Nuclear repulsion energy	242.017718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3080	21.28
2	A	3181	3059	1.95
3	A	3106	2986	32.55
4	A	3092	2973	35.65
5	A	3055	2938	38.79
6	A	3041	2925	10.13
7	A	3010	2895	46.62
8	A	3006	2891	31.27
9	A	1716	1650	80.45
10	A	1500	1442	3.83
11	A	1482	1425	4.57
12	A	1470	1414	2.54
13	A	1430	1375	3.61
14	A	1395	1341	2.64
15	A	1367	1314	1.48
16	A	1350	1298	3.50
17	A	1301	1251	2.98
18	A	1277	1228	93.16
19	A	1254	1205	8.40
20	A	1208	1161	3.41
21	A	1105	1063	32.58
22	A	1100	1058	47.46
23	A	1071	1030	9.60
24	A	1040	1000	2.97
25	A	955	919	5.60
26	A	952	915	6.49
27	A	913	878	23.45
28	A	887	853	1.54
29	A	855	822	4.06
30	A	764	734	9.74
31	A	742	713	21.65
32	A	511	492	5.97
33	A	495	476	1.92
34	A	450	433	12.53
35	A	276	265	0.52
36	A	181	174	2.59

Atom	x (Å)	y (Å)	z (Å)
H1	1.655	1.833	-0.195
C2	0.892	1.072	-0.081
H3	-0.694	2.396	0.092
C4	-0.401	1.355	0.062
H5	-2.292	0.544	-0.518
H6	-1.858	0.197	1.138
C7	-1.447	0.283	0.125
H8	-0.749	-1.069	-1.408
H9	-1.469	-1.892	-0.027
C10	-0.840	-1.047	-0.319
H11	1.015	-2.141	-0.022
H12	0.475	-1.204	1.384
C13	0.540	-1.211	0.289
O14	1.431	-0.172	-0.113

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0832	2.4328	2.1266	4.1643	4.0981	3.4822	3.9587	4.8635	3.8122	4.0284	3.6201	3.2771	2.0185
C2	1.0832		2.0737	1.3317	3.2570	3.1331	2.4773	3.0065	3.7893	2.7473	3.2159	2.7385	2.3393	1.3559
H3	2.4328	2.0737		1.0823	2.5210	2.6991	2.2439	3.7765	4.3588	3.4707	4.8499	3.9992	3.8175	3.3396
C4	2.1266	1.3317	1.0823		2.1374	2.1494	1.4989	2.8561	3.4184	2.4710	3.7727	3.0099	2.7423	2.3913
H5	4.1643	3.2570	2.5210	2.1374		1.7470	1.0940	2.4028	2.6178	2.1633	4.2889	3.7854	3.4284	3.8130
H6	4.0981	3.1331	2.6991	2.1494	1.7470		1.0964	3.0515	2.4230	2.1689	3.8817	2.7322	2.9077	3.5381
C7	3.4822	2.4773	2.2439	1.4989	1.0940	1.0964		2.1594	2.1797	1.5273	3.4580	2.7361	2.4912	2.9233
H8	3.9587	3.0065	3.7765	2.8561	2.4028	3.0515	2.1594		1.7604	1.0931	2.4866	3.0511	2.1359	2.6903
H9	4.8635	3.7893	4.3588	3.4184	2.6178	2.4230	2.1797	1.7604		1.0922	2.4963	2.4982	2.1445	3.3724
C10	3.8122	2.7473	3.4707	2.4710	2.1633	2.1689	1.5273	1.0931	1.0922		2.1743	2.1568	1.5172	2.4429
H11	4.0284	3.2159	4.8499	3.7727	4.2889	3.8817	3.4580	2.4866	2.4963	2.1743		1.7740	1.0897	2.0147
H12	3.6201	2.7385	3.9992	3.0099	3.7854	2.7322	2.7361	3.0511	2.4982	2.1568	1.7740		1.0969	2.0539
C13	3.2771	2.3393	3.8175	2.7423	3.4284	2.9077	2.4912	2.1359	2.1445	1.5172	1.0897	1.0969		1.4263
O14	2.0185	1.3559	3.3396	2.3913	3.8130	3.5381	2.9233	2.6903	3.3724	2.4429	2.0147	2.0539	1.4263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.107	H1	C2	O14	111.211
C2	C4	H3	118.040	C2	C4	C7	122.019
C2	O14	C13	114.426	H3	C4	C7	119.893
C4	C2	O14	125.681	C4	C7	H5	110.066
C4	C7	H6	110.875	C4	C7	C10	109.479
H5	C7	H6	105.797	H5	C7	C10	110.135
H6	C7	C10	110.439	C7	C10	H8	109.881
C7	C10	H9	111.550	C7	C10	C13	109.823
H8	C10	H9	107.325	H8	C10	C13	108.730
H9	C10	C13	109.460	C10	C13	H11	111.997
C10	C13	H12	110.158	C10	C13	O14	112.146
H11	C13	H12	108.446	H11	C13	O14	105.622
H12	C13	O14	108.270

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

using model chemistry: B3PW91/cc-pVTZ

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	0.121
2	C	0.000
3	H	0.120
4	C	-0.241
5	H	0.088
6	H	0.091
7	C	-0.124
8	H	0.094
9	H	0.084
10	C	-0.181
11	H	0.086
12	H	0.066
13	C	0.033
14	O	-0.235

	x	y	z	Total
	-1.118	-0.599	0.254	1.294
CHELPG
AIM
ESP

<r²>	140.348
(<r²>)^1/2	11.847

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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