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	hartrees
Energy at 0K	-270.371114
Energy at 298.15K	-270.380892
HF Energy	-270.371114
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3097	39.01
2	A	3137	3075	5.87
3	A	3066	3006	47.64
4	A	3049	2989	47.23
5	A	3006	2947	54.11
6	A	2993	2934	16.50
7	A	2965	2907	59.44
8	A	2950	2892	45.39
9	A	1684	1651	68.59
10	A	1501	1472	1.03
11	A	1487	1458	1.59
12	A	1477	1448	1.68
13	A	1417	1389	3.11
14	A	1384	1357	5.94
15	A	1356	1330	2.30
16	A	1336	1310	4.90
17	A	1286	1261	3.29
18	A	1254	1230	63.88
19	A	1236	1211	18.37
20	A	1195	1172	3.97
21	A	1092	1070	3.54
22	A	1075	1054	78.36
23	A	1044	1024	13.26
24	A	1024	1004	2.01
25	A	928	910	7.67
26	A	897	879	0.89
27	A	889	872	17.17
28	A	876	859	3.40
29	A	830	814	6.52
30	A	750	735	2.35
31	A	720	706	21.47
32	A	501	491	3.91
33	A	487	477	1.96
34	A	434	425	15.43
35	A	278	273	0.60
36	A	177	174	2.89

Atom	x (Å)	y (Å)	z (Å)
H1	1.645	1.865	-0.202
C2	0.882	1.095	-0.083
H3	-0.746	2.402	0.091
C4	-0.429	1.360	0.064
H5	-2.323	0.508	-0.517
H6	-1.871	0.159	1.150
C7	-1.463	0.262	0.128
H8	-0.728	-1.076	-1.423
H9	-1.452	-1.929	-0.043
C10	-0.830	-1.067	-0.327
H11	1.058	-2.140	-0.014
H12	0.487	-1.196	1.396
C13	0.560	-1.212	0.294
O14	1.451	-0.152	-0.112

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0905	2.4684	2.1515	4.2054	4.1353	3.5129	3.9711	4.8998	3.8386	4.0520	3.6421	3.3001	2.0282
C2	1.0905		2.0955	1.3459	3.2872	3.1584	2.4978	3.0166	3.8199	2.7681	3.2404	2.7554	2.3596	1.3708
H3	2.4684	2.0955		1.0901	2.5382	2.7233	2.2578	3.7933	4.3900	3.4948	4.8886	4.0215	3.8486	3.3753
C4	2.1515	1.3459	1.0901		2.1559	2.1677	1.5095	2.8690	3.4453	2.4899	3.8034	3.0243	2.7652	2.4189
H5	4.2054	3.2872	2.5382	2.1559		1.7615	1.1025	2.4239	2.6311	2.1785	4.3244	3.8028	3.4543	3.8526
H6	4.1353	3.1584	2.7233	2.1677	1.7615		1.1053	3.0742	2.4410	2.1835	3.9019	2.7314	2.9200	3.5674
C7	3.5129	2.4978	2.2578	1.5095	1.1025	1.1053		2.1756	2.1969	1.5399	3.4850	2.7454	2.5088	2.9530
H8	3.9711	3.0166	3.7933	2.8690	2.4239	3.0742	2.1756		1.7763	1.1006	2.5113	3.0718	2.1508	2.7052
H9	4.8998	3.8199	4.3900	3.4453	2.6311	2.4410	2.1969	1.7763		1.1004	2.5193	2.5232	2.1625	3.4041
C10	3.8386	2.7681	3.4948	2.4899	2.1785	2.1835	1.5399	1.1006	1.1004		2.1944	2.1725	1.5297	2.4667
H11	4.0520	3.2404	4.8886	3.8034	4.3244	3.9019	3.4850	2.5113	2.5193	2.1944		1.7904	1.0972	2.0287
H12	3.6421	2.7554	4.0215	3.0243	3.8028	2.7314	2.7454	3.0718	2.5232	2.1725	1.7904		1.1044	2.0721
C13	3.3001	2.3596	3.8486	2.7652	3.4543	2.9200	2.5088	2.1508	2.1625	1.5297	1.0972	1.1044		1.4428
O14	2.0282	1.3708	3.3753	2.4189	3.8526	3.5674	2.9530	2.7052	3.4041	2.4667	2.0287	2.0721	1.4428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.673	H1	C2	O14	110.601
C2	C4	H3	118.194	C2	C4	C7	121.953
C2	O14	C13	114.035	H3	C4	C7	119.797
C4	C2	O14	125.724	C4	C7	H5	110.278
C4	C7	H6	110.935	C4	C7	C10	109.508
H5	C7	H6	105.816	H5	C7	C10	110.118
H6	C7	C10	110.137	C7	C10	H8	109.757
C7	C10	H9	111.673	C7	C10	C13	109.652
H8	C10	H9	107.514	H8	C10	C13	108.405
H9	C10	C13	109.765	C10	C13	H11	112.384
C10	C13	H12	109.970	C10	C13	O14	112.077
H11	C13	H12	108.681	H11	C13	O14	105.481
H12	C13	O14	108.043

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

using model chemistry: B97D3/6-31G*

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	0.140
2	C	0.102
3	H	0.128
4	C	-0.178
5	H	0.150
6	H	0.148
7	C	-0.299
8	H	0.160
9	H	0.143
10	C	-0.306
11	H	0.154
12	H	0.146
13	C	-0.050
14	O	-0.438

	x	y	z	Total
	-1.079	-0.564	0.255	1.244
CHELPG
AIM
ESP

	x	y	z
x	9.038	-0.248	-0.232
y	-0.248	8.785	-0.121
z	-0.232	-0.121	5.795

<r²>	142.080
(<r²>)^1/2	11.920

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

using model chemistry: B97D3/6-31G*

States and conformations

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