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	hartrees
Energy at 0K	-270.249585
Energy at 298.15K	-270.259529
Nuclear repulsion energy	241.759052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3084	27.00
2	A	3221	3063	2.65
3	A	3148	2994	36.91
4	A	3133	2979	35.01
5	A	3091	2939	40.27
6	A	3078	2927	10.04
7	A	3046	2897	50.62
8	A	3040	2891	33.99
9	A	1754	1668	76.75
10	A	1530	1455	2.10
11	A	1515	1441	2.93
12	A	1501	1428	2.57
13	A	1453	1382	4.11
14	A	1418	1349	6.03
15	A	1394	1325	1.66
16	A	1367	1300	4.74
17	A	1319	1254	3.94
18	A	1302	1239	107.14
19	A	1273	1211	3.95
20	A	1224	1164	3.72
21	A	1127	1072	55.26
22	A	1117	1062	13.30
23	A	1087	1034	10.65
24	A	1051	999	2.41
25	A	969	922	12.09
26	A	953	906	0.34
27	A	930	885	20.78
28	A	898	854	1.07
29	A	870	827	3.65
30	A	772	735	7.88
31	A	749	712	18.25
32	A	513	488	6.20
33	A	498	473	2.10
34	A	450	428	15.10
35	A	284	270	0.67
36	A	186	177	3.28

Atom	x (Å)	y (Å)	z (Å)
H1	2.009	1.398	-0.085
C2	1.139	0.816	-0.038
H3	-0.148	2.404	-0.331
C4	-0.069	1.398	-0.047
H5	-2.185	1.134	-0.031
H6	-1.312	0.427	1.340
C7	-1.268	0.613	0.264
H8	-0.985	-0.652	-1.481
H9	-1.934	-1.413	-0.170
C10	-1.094	-0.751	-0.399
H11	0.399	-2.327	-0.132
H12	0.052	-1.356	1.310
C13	0.187	-1.318	0.226
O14	1.341	-0.520	-0.057

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0472	2.3917	2.0778	4.2022	3.7415	3.3871	3.8874	4.8427	3.7870	4.0584	3.6556	3.2850	2.0310
C2	1.0472		2.0649	1.3414	3.3397	2.8388	2.4346	2.9579	3.7986	2.7517	3.2304	2.7783	2.3515	1.3508
H3	2.3917	2.0649		1.0477	2.4196	2.8382	2.1946	3.3702	4.2169	3.2943	4.7666	4.1075	3.7780	3.2919
C4	2.0778	1.3414	1.0477		2.1327	2.1004	1.4666	2.6642	3.3757	2.4071	3.7559	3.0731	2.7420	2.3804
H5	4.2022	3.3397	2.4196	2.1327		1.7720	1.0952	2.5944	2.5627	2.2090	4.3207	3.6057	3.4213	3.8945
H6	3.7415	2.8388	2.8382	2.1004	1.7720		1.0925	3.0375	2.4599	2.1117	3.5612	2.2450	2.5561	3.1441
C7	3.3871	2.4346	2.1946	1.4666	1.0952	1.0925		2.1735	2.1761	1.5266	3.4032	2.5909	2.4181	2.8620
H8	3.8874	2.9579	3.3702	2.6642	2.5944	3.0375	2.1735		1.7883	1.0918	2.5580	3.0599	2.1753	2.7304
H9	4.8427	3.7986	4.2169	3.3757	2.5627	2.4599	2.1761	1.7883		1.0938	2.5064	2.4774	2.1599	3.3963
C10	3.7870	2.7517	3.2943	2.4071	2.2090	2.1117	1.5266	1.0918	1.0938		2.1874	2.1448	1.5338	2.4693
H11	4.0584	3.2304	4.7666	3.7559	4.3207	3.5612	3.4032	2.5580	2.5064	2.1874		1.7736	1.0918	2.0395
H12	3.6556	2.7783	4.1075	3.0731	3.6057	2.2450	2.5909	3.0599	2.4774	2.1448	1.7736		1.0935	2.0572
C13	3.2850	2.3515	3.7780	2.7420	3.4213	2.5561	2.4181	2.1753	2.1599	1.5338	1.0918	1.0935		1.4312
O14	2.0310	1.3508	3.2919	2.3804	3.8945	3.1441	2.8620	2.7304	3.3963	2.4693	2.0395	2.0572	1.4312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	120.381	H1	C2	O14	115.177
C2	C4	H3	119.085	C2	C4	C7	120.158
C2	O14	C13	115.370	H3	C4	C7	120.667
C4	C2	O14	124.305	C4	C7	H5	111.892
C4	C7	H6	109.453	C4	C7	C10	107.042
H5	C7	H6	108.181	H5	C7	C10	113.799
H6	C7	C10	106.277	C7	C10	H8	111.125
C7	C10	H9	111.216	C7	C10	C13	104.389
H8	C10	H9	109.811	H8	C10	C13	110.759
H9	C10	C13	109.428	C10	C13	H11	111.727
C10	C13	H12	108.268	C10	C13	O14	112.727
H11	C13	H12	108.504	H11	C13	O14	107.100
H12	C13	O14	108.395

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

using model chemistry: HSEh1PBE/6-31G*

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	0.169
2	C	0.098
3	H	0.158
4	C	-0.216
5	H	0.175
6	H	0.173
7	C	-0.349
8	H	0.185
9	H	0.169
10	C	-0.362
11	H	0.178
12	H	0.166
13	C	-0.085
14	O	-0.459

	x	y	z	Total
	-1.104	-0.511	0.268	1.246
CHELPG
AIM
ESP

	x	y	z
x	8.794	-0.260	-0.227
y	-0.260	8.433	-0.103
z	-0.227	-0.103	5.689

<r²>	140.264
(<r²>)^1/2	11.843

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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