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	hartrees
Energy at 0K	-267.159436
Energy at 298.15K	-267.168996
Nuclear repulsion energy	236.045488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3466	3093	5.66
2	A	3458	3086	1.71
3	A	3425	3057	6.60
4	A	3413	3046	2.67
5	A	3406	3039	2.11
6	A	3347	2986	1.26
7	A	3312	2956	5.56
8	A	3283	2930	10.56
9	A	1837	1639	45.89
10	A	1670	1491	0.50
11	A	1654	1476	0.93
12	A	1642	1465	1.07
13	A	1531	1367	2.05
14	A	1499	1338	8.76
15	A	1490	1329	2.51
16	A	1439	1284	15.21
17	A	1373	1226	1.40
18	A	1345	1200	10.38
19	A	1323	1181	17.85
20	A	1266	1130	5.61
21	A	1182	1055	18.27
22	A	1170	1044	16.43
23	A	1142	1019	2.06
24	A	1079	963	2.73
25	A	998	890	0.90
26	A	990	884	2.13
27	A	963	860	7.26
28	A	950	848	0.44
29	A	889	793	1.15
30	A	791	706	1.25
31	A	747	666	13.31
32	A	526	469	0.80
33	A	503	449	0.99
34	A	440	393	10.10
35	A	268	239	0.48
36	A	181	162	2.06

Atom	x (Å)	y (Å)	z (Å)
H1	1.623	1.919	-0.192
C2	0.874	1.117	-0.074
H3	-0.787	2.412	0.076
C4	-0.442	1.372	0.056
H5	-2.355	0.504	-0.507
H6	-1.876	0.151	1.167
C7	-1.490	0.257	0.134
H8	-0.761	-1.097	-1.433
H9	-1.465	-1.948	-0.028
C10	-0.849	-1.085	-0.334
H11	1.058	-2.167	-0.023
H12	0.488	-1.227	1.405
C13	0.573	-1.222	0.295
O14	1.510	-0.148	-0.116

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.1030	2.4745	2.1506	4.2341	4.1490	3.5431	4.0392	4.9507	3.8925	4.1280	3.7060	3.3473	2.0706
C2	1.1030		2.1120	1.3477	3.3159	3.1686	2.5242	3.0693	3.8557	2.8081	3.2896	2.7987	2.3872	1.4161
H3	2.4745	2.1120		1.0955	2.5377	2.7363	2.2666	3.8192	4.4133	3.5208	4.9378	4.0785	3.8863	3.4448
C4	2.1506	1.3477	1.0955		2.1749	2.1868	1.5314	2.9003	3.4749	2.5204	3.8451	3.0730	2.7962	2.4805
H5	4.2341	3.3159	2.5377	2.1749		1.7763	1.1051	2.4413	2.6521	2.1955	4.3613	3.8387	3.4924	3.9397
H6	4.1490	3.1686	2.7363	2.1868	1.7763		1.1075	3.0917	2.4500	2.1981	3.9242	2.7468	2.9399	3.6340
C7	3.5431	2.5242	2.2666	1.5314	1.1051	1.1075		2.1958	2.2117	1.5590	3.5208	2.7803	2.5436	3.0378
H8	4.0392	3.0693	3.8192	2.9003	2.4413	3.0917	2.1958		1.7870	1.1030	2.5387	3.1035	2.1869	2.7916
H9	4.9507	3.8557	4.4133	3.4749	2.6521	2.4500	2.2117	1.7870		1.1032	2.5323	2.5270	2.1868	3.4785
C10	3.8925	2.8081	3.5208	2.5204	2.1955	2.1981	1.5590	1.1030	1.1032		2.2154	2.1982	1.5613	2.5484
H11	4.1280	3.2896	4.9378	3.8451	4.3613	3.9242	3.5208	2.5387	2.5323	2.2154		1.8021	1.1089	2.0717
H12	3.7060	2.7987	4.0785	3.0730	3.8387	2.7468	2.7803	3.1035	2.5270	2.1982	1.8021		1.1130	2.1277
C13	3.3473	2.3872	3.8863	2.7962	3.4924	2.9399	2.5436	2.1869	2.1868	1.5613	1.1089	1.1130		1.4845
O14	2.0706	1.4161	3.4448	2.4805	3.9397	3.6340	3.0378	2.7916	3.4785	2.5484	2.0717	2.1277	1.4845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	122.382	H1	C2	O14	109.947
C2	C4	H3	119.281	C2	C4	C7	122.369
C2	O14	C13	110.757	H3	C4	C7	118.324
C4	C2	O14	127.654	C4	C7	H5	110.105
C4	C7	H6	110.904	C4	C7	C10	109.283
H5	C7	H6	106.801	H5	C7	C10	109.827
H6	C7	C10	109.893	C7	C10	H8	109.970
C7	C10	H9	111.204	C7	C10	C13	109.214
H8	C10	H9	108.187	H8	C10	C13	109.122
H9	C10	C13	109.109	C10	C13	H11	110.999
C10	C13	H12	109.421	C10	C13	O14	113.565
H11	C13	H12	108.394	H11	C13	O14	105.115
H12	C13	O14	109.162

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

using model chemistry: B3LYP/STO-3G

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	0.080
2	C	-0.006
3	H	0.070
4	C	-0.123
5	H	0.077
6	H	0.073
7	C	-0.138
8	H	0.078
9	H	0.076
10	C	-0.137
11	H	0.084
12	H	0.077
13	C	-0.042
14	O	-0.170

	x	y	z	Total
	-0.925	-0.604	0.258	1.134
CHELPG
AIM
ESP

	x	y	z
x	5.445	-0.295	-0.232
y	-0.295	5.396	-0.127
z	-0.232	-0.127	2.790

<r²>	144.726
(<r²>)^1/2	12.030

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

using model chemistry: B3LYP/STO-3G

States and conformations

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