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	hartrees
Energy at 0K	-270.497543
Energy at 298.15K	-270.507490
Nuclear repulsion energy	241.663393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3091	20.52
2	A	3225	3070	1.63
3	A	3150	2998	31.34
4	A	3131	2980	34.03
5	A	3093	2944	33.07
6	A	3076	2928	14.82
7	A	3047	2900	50.74
8	A	3043	2896	33.35
9	A	1734	1650	92.35
10	A	1512	1439	4.03
11	A	1496	1424	5.99
12	A	1483	1411	3.21
13	A	1439	1369	5.59
14	A	1406	1339	3.88
15	A	1381	1315	1.62
16	A	1356	1291	4.39
17	A	1309	1246	4.02
18	A	1294	1232	113.77
19	A	1264	1203	4.98
20	A	1216	1157	3.44
21	A	1120	1066	62.16
22	A	1109	1055	12.60
23	A	1081	1029	12.06
24	A	1045	994	3.57
25	A	964	918	12.82
26	A	955	909	0.97
27	A	923	879	25.02
28	A	893	850	1.85
29	A	864	822	4.17
30	A	769	731	13.67
31	A	745	709	26.61
32	A	513	488	6.34
33	A	497	473	2.32
34	A	450	428	14.67
35	A	281	267	0.62
36	A	183	174	3.17

Atom	x (Å)	y (Å)	z (Å)
H1	1.664	1.831	-0.196
C2	0.897	1.073	-0.082
H3	-0.696	2.400	0.096
C4	-0.403	1.357	0.063
H5	-2.296	0.545	-0.520
H6	-1.860	0.195	1.140
C7	-1.450	0.282	0.125
H8	-0.745	-1.067	-1.412
H9	-1.470	-1.895	-0.032
C10	-0.840	-1.048	-0.321
H11	1.018	-2.143	-0.012
H12	0.473	-1.193	1.389
C13	0.540	-1.211	0.293
O14	1.431	-0.175	-0.115

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0842	2.4444	2.1359	4.1760	4.1085	3.4925	3.9597	4.8712	3.8174	4.0301	3.6155	3.2791	2.0206
C2	1.0842		2.0803	1.3379	3.2658	3.1408	2.4852	3.0077	3.7965	2.7520	3.2192	2.7344	2.3417	1.3579
H3	2.4444	2.0803		1.0843	2.5268	2.7037	2.2487	3.7815	4.3660	3.4760	4.8568	3.9933	3.8215	3.3462
C4	2.1359	1.3379	1.0843		2.1411	2.1526	1.5019	2.8580	3.4235	2.4739	3.7779	3.0041	2.7447	2.3959
H5	4.1760	3.2658	2.5268	2.1411		1.7517	1.0958	2.4082	2.6211	2.1666	4.2973	3.7858	3.4331	3.8176
H6	4.1085	3.1408	2.7037	2.1526	1.7517		1.0982	3.0573	2.4272	2.1720	3.8830	2.7261	2.9077	3.5418
C7	3.4925	2.4852	2.2487	1.5019	1.0958	1.0982		2.1632	2.1825	1.5293	3.4631	2.7335	2.4936	2.9272
H8	3.9597	3.0077	3.7815	2.8580	2.4082	3.0573	2.1632		1.7646	1.0951	2.4951	3.0568	2.1395	2.6860
H9	4.8712	3.7965	4.3660	3.4235	2.6211	2.4272	2.1825	1.7646		1.0943	2.5011	2.5080	2.1484	3.3741
C10	3.8174	2.7520	3.4760	2.4739	2.1666	2.1720	1.5293	1.0951	1.0943		2.1795	2.1612	1.5197	2.4425
H11	4.0301	3.2192	4.8568	3.7779	4.2973	3.8830	3.4631	2.4951	2.5011	2.1795		1.7785	1.0911	2.0138
H12	3.6155	2.7344	3.9933	3.0041	3.7858	2.7261	2.7335	3.0568	2.5080	2.1612	1.7785		1.0985	2.0533
C13	3.2791	2.3417	3.8215	2.7447	3.4331	2.9077	2.4936	2.1395	2.1484	1.5197	1.0911	1.0985		1.4261
O14	2.0206	1.3579	3.3462	2.3959	3.8176	3.5418	2.9272	2.6860	3.3741	2.4425	2.0138	2.0533	1.4261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.395	H1	C2	O14	111.173
C2	C4	H3	118.000	C2	C4	C7	122.017
C2	O14	C13	114.501	H3	C4	C7	119.938
C4	C2	O14	125.430	C4	C7	H5	110.042
C4	C7	H6	110.813	C4	C7	C10	109.402
H5	C7	H6	105.957	H5	C7	C10	110.150
H6	C7	C10	110.435	C7	C10	H8	109.922
C7	C10	H9	111.508	C7	C10	C13	109.737
H8	C10	H9	107.407	H8	C10	C13	108.727
H9	C10	C13	109.473	C10	C13	H11	112.149
C10	C13	H12	110.234	C10	C13	O14	111.984
H11	C13	H12	108.627	H11	C13	O14	105.494
H12	C13	O14	108.146

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

using model chemistry: mPW1PW91/6-31+G**

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	0.155
2	C	-0.226
3	H	0.158
4	C	0.061
5	H	0.172
6	H	0.176
7	C	-0.444
8	H	0.187
9	H	0.168
10	C	-0.286
11	H	0.165
12	H	0.162
13	C	-0.167
14	O	-0.281

	x	y	z	Total
	-1.307	-0.599	0.299	1.469
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	140.846
(<r²>)^1/2	11.868

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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