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	hartrees
Energy at 0K	-270.478163
Energy at 298.15K	-270.488078
Nuclear repulsion energy	241.007956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3104	20.35
2	A	3196	3083	1.35
3	A	3124	3014	31.41
4	A	3108	2998	36.29
5	A	3068	2959	36.04
6	A	3052	2944	13.79
7	A	3022	2915	51.72
8	A	3017	2910	32.22
9	A	1716	1655	87.43
10	A	1482	1429	4.24
11	A	1468	1416	5.61
12	A	1453	1401	2.81
13	A	1415	1365	4.58
14	A	1381	1332	2.90
15	A	1359	1311	1.55
16	A	1332	1285	4.27
17	A	1288	1243	2.21
18	A	1267	1222	91.41
19	A	1244	1200	8.41
20	A	1196	1154	3.68
21	A	1100	1061	44.87
22	A	1090	1052	30.80
23	A	1069	1031	12.20
24	A	1030	994	3.34
25	A	954	921	10.62
26	A	934	901	0.92
27	A	913	880	23.85
28	A	879	848	1.93
29	A	855	825	5.85
30	A	756	729	9.31
31	A	733	707	25.89
32	A	509	491	5.33
33	A	494	476	1.87
34	A	447	431	12.47
35	A	276	266	0.55
36	A	181	175	2.55

Atom	x (Å)	y (Å)	z (Å)
H1	1.667	1.841	-0.196
C2	0.899	1.075	-0.081
H3	-0.697	2.408	0.094
C4	-0.404	1.359	0.063
H5	-2.301	0.547	-0.525
H6	-1.868	0.198	1.143
C7	-1.453	0.284	0.125
H8	-0.753	-1.073	-1.416
H9	-1.474	-1.899	-0.023
C10	-0.843	-1.049	-0.320
H11	1.019	-2.150	-0.023
H12	0.476	-1.203	1.392
C13	0.540	-1.215	0.290
O14	1.437	-0.174	-0.113

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0904	2.4481	2.1419	4.1868	4.1217	3.5013	3.9789	4.8864	3.8293	4.0463	3.6337	3.2927	2.0296
C2	1.0904		2.0864	1.3409	3.2736	3.1502	2.4896	3.0206	3.8049	2.7572	3.2279	2.7459	2.3476	1.3613
H3	2.4481	2.0864		1.0901	2.5342	2.7131	2.2555	3.7952	4.3784	3.4848	4.8720	4.0129	3.8335	3.3569
C4	2.1419	1.3409	1.0901		2.1457	2.1585	1.5031	2.8672	3.4298	2.4768	3.7873	3.0174	2.7507	2.4027
H5	4.1868	3.2736	2.5342	2.1457		1.7585	1.1008	2.4120	2.6306	2.1714	4.3073	3.8016	3.4414	3.8301
H6	4.1217	3.1502	2.7131	2.1585	1.7585		1.1032	3.0670	2.4311	2.1780	3.8996	2.7420	2.9190	3.5559
C7	3.5013	2.4896	2.2555	1.5031	1.1008	1.1032		2.1688	2.1876	1.5310	3.4719	2.7453	2.4987	2.9360
H8	3.9789	3.0206	3.7952	2.8672	2.4120	3.0670	2.1688		1.7724	1.0998	2.4976	3.0675	2.1451	2.7019
H9	4.8864	3.8049	4.3784	3.4298	2.6306	2.4311	2.1876	1.7724		1.0993	2.5055	2.5075	2.1496	3.3849
C10	3.8293	2.7572	3.4848	2.4768	2.1714	2.1780	1.5310	1.0998	1.0993		2.1839	2.1667	1.5209	2.4513
H11	4.0463	3.2279	4.8720	3.7873	4.3073	3.8996	3.4719	2.4976	2.5055	2.1839		1.7873	1.0965	2.0213
H12	3.6337	2.7459	4.0129	3.0174	3.8016	2.7420	2.7453	3.0675	2.5075	2.1667	1.7873		1.1036	2.0614
C13	3.2927	2.3476	3.8335	2.7507	3.4414	2.9190	2.4987	2.1451	2.1496	1.5209	1.0965	1.1036		1.4322
O14	2.0296	1.3613	3.3569	2.4027	3.8301	3.5559	2.9360	2.7019	3.3849	2.4513	2.0213	2.0614	1.4322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.188	H1	C2	O14	111.277
C2	C4	H3	117.866	C2	C4	C7	122.073
C2	O14	C13	114.338	H3	C4	C7	120.015
C4	C2	O14	125.533	C4	C7	H5	110.018
C4	C7	H6	110.891	C4	C7	C10	109.432
H5	C7	H6	105.851	H5	C7	C10	110.116
H6	C7	C10	110.487	C7	C10	H8	109.966
C7	C10	H9	111.484	C7	C10	C13	109.914
H8	C10	H9	107.404	H8	C10	C13	108.810
H9	C10	C13	109.192	C10	C13	H11	112.080
C10	C13	H12	110.284	C10	C13	O14	112.177
H11	C13	H12	108.654	H11	C13	O14	105.363
H12	C13	O14	108.063

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

using model chemistry: B3PW91/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	-0.498
2	C	0.417
3	H	-0.541
4	C	0.793
5	H	-0.180
6	H	-0.202
7	C	0.477
8	H	-0.331
9	H	-0.164
10	C	0.504
11	H	-0.322
12	H	-0.292
13	C	0.948
14	O	-0.609

	x	y	z	Total
	-1.209	-0.624	0.264	1.386
CHELPG
AIM
ESP

	x	y	z
x	10.384	-0.188	-0.115
y	-0.188	10.060	-0.056
z	-0.115	-0.056	7.674

<r²>	141.513
(<r²>)^1/2	11.896

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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