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	hartrees
Energy at 0K	-268.887166
Energy at 298.15K	-268.897454
Nuclear repulsion energy	242.928811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3056	36.84
2	A	3342	3022	9.19
3	A	3277	2963	63.25
4	A	3233	2924	88.32
5	A	3206	2900	65.66
6	A	3188	2883	19.40
7	A	3180	2876	56.34
8	A	3165	2863	47.31
9	A	1867	1688	95.73
10	A	1652	1494	1.16
11	A	1632	1476	1.71
12	A	1614	1460	2.75
13	A	1567	1418	4.56
14	A	1535	1388	9.44
15	A	1508	1364	1.48
16	A	1479	1338	4.26
17	A	1422	1286	7.71
18	A	1391	1258	136.22
19	A	1369	1238	4.53
20	A	1324	1198	2.90
21	A	1213	1097	18.06
22	A	1206	1091	87.24
23	A	1137	1029	18.13
24	A	1123	1016	3.52
25	A	1082	979	0.13
26	A	1014	917	29.02
27	A	973	880	9.82
28	A	969	876	12.15
29	A	903	817	3.40
30	A	842	762	24.77
31	A	808	731	7.85
32	A	550	498	8.90
33	A	533	482	2.85
34	A	484	438	15.57
35	A	302	273	0.57
36	A	196	177	4.55

Atom	x (Å)	y (Å)	z (Å)
H1	1.698	1.779	-0.173
C2	0.917	1.048	-0.077
H3	-0.620	2.408	0.097
C4	-0.356	1.367	0.057
H5	-2.269	0.600	-0.520
H6	-1.845	0.255	1.130
C7	-1.439	0.320	0.123
H8	-0.783	-1.067	-1.393
H9	-1.511	-1.850	-0.008
C10	-0.866	-1.031	-0.311
H11	0.969	-2.152	-0.022
H12	0.463	-1.213	1.375
C13	0.518	-1.221	0.289
O14	1.406	-0.206	-0.122

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0739	2.4170	2.1078	4.1530	4.0707	3.4724	3.9674	4.8471	3.8065	4.0009	3.5880	3.2560	2.0069
C2	1.0739		2.0599	1.3195	3.2476	3.1167	2.4742	3.0154	3.7814	2.7489	3.2010	2.7255	2.3323	1.3469
H3	2.4170	2.0599		1.0750	2.5238	2.6839	2.2432	3.7841	4.3519	3.4723	4.8307	3.9904	3.8082	3.3150
C4	2.1078	1.3195	1.0750		2.1398	2.1456	1.5075	2.8643	3.4186	2.4790	3.7611	3.0112	2.7413	2.3693
H5	4.1530	3.2476	2.5238	2.1398		1.7382	1.0860	2.3971	2.6152	2.1614	4.2782	3.7872	3.4261	3.7837
H6	4.0707	3.1167	2.6839	2.1456	1.7382		1.0882	3.0400	2.4168	2.1657	3.8782	2.7465	2.9106	3.5144
C7	3.4724	2.4742	2.2432	1.5075	1.0860	1.0882		2.1564	2.1755	1.5305	3.4542	2.7458	2.4969	2.9042
H8	3.9674	3.0154	3.7841	2.8643	2.3971	3.0400	2.1564		1.7499	1.0859	2.4753	3.0395	2.1326	2.6742
H9	4.8471	3.7814	4.3519	3.4186	2.6152	2.4168	2.1755	1.7499		1.0855	2.4979	2.4932	2.1454	3.3506
C10	3.8065	2.7489	3.4723	2.4790	2.1614	2.1657	1.5305	1.0859	1.0855		2.1694	2.1548	1.5208	2.4250
H11	4.0009	3.2010	4.8307	3.7611	4.2782	3.8782	3.4542	2.4753	2.4979	2.1694		1.7580	1.0805	1.9972
H12	3.5880	2.7255	3.9904	3.0112	3.7872	2.7465	2.7458	3.0395	2.4932	2.1548	1.7580		1.0876	2.0359
C13	3.2560	2.3323	3.8082	2.7413	3.4261	2.9106	2.4969	2.1326	2.1454	1.5208	1.0805	1.0876		1.4094
O14	2.0069	1.3469	3.3150	2.3693	3.7837	3.5144	2.9042	2.6742	3.3506	2.4250	1.9972	2.0359	1.4094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.117	H1	C2	O14	111.497
C2	C4	H3	118.335	C2	C4	C7	121.993
C2	O14	C13	115.573	H3	C4	C7	119.658
C4	C2	O14	125.385	C4	C7	H5	110.126
C4	C7	H6	110.462	C4	C7	C10	109.368
H5	C7	H6	106.163	H5	C7	C10	110.238
H6	C7	C10	110.448	C7	C10	H8	109.844
C7	C10	H9	111.388	C7	C10	C13	109.826
H8	C10	H9	107.395	H8	C10	C13	108.646
H9	C10	C13	109.674	C10	C13	H11	111.901
C10	C13	H12	110.295	C10	C13	O14	111.649
H11	C13	H12	108.357	H11	C13	O14	105.909
H12	C13	O14	108.552

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

using model chemistry: HF/6-311G*

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	CHELPG	ESP
1	H	0.224	0.122	0.139
2	C	0.084	0.140	0.102
3	H	0.210	0.148	0.169
4	C	-0.349	-0.517	-0.505
5	H	0.219	-0.095	-0.036
6	H	0.214	-0.096	-0.030
7	C	-0.398	0.524	0.326
8	H	0.222	0.046	0.067
9	H	0.214	-0.011	-0.007
10	C	-0.475	-0.183	-0.146
11	H	0.212	-0.029	-0.005
12	H	0.200	-0.046	-0.006
13	C	-0.140	0.448	0.343
14	O	-0.438	-0.448	-0.409

	x	y	z	Total
	-1.214	-0.397	0.338	1.322
CHELPG
AIM
ESP	-1.189	-0.372	0.346	1.293

	x	y	z
x	8.812	-0.306	-0.184
y	-0.306	8.174	-0.040
z	-0.184	-0.040	5.974

<r²>	139.923
(<r²>)^1/2	11.829

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

using model chemistry: HF/6-311G*

States and conformations

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