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	hartrees
Energy at 0K	-270.217741
Energy at 298.15K	-270.227498
Nuclear repulsion energy	240.169506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3106	21.41
2	A	3115	3083	4.55
3	A	3037	3006	27.91
4	A	3033	3002	35.01
5	A	2990	2960	37.07
6	A	2978	2947	8.37
7	A	2940	2910	44.71
8	A	2933	2903	36.53
9	A	1668	1651	68.31
10	A	1448	1433	2.42
11	A	1433	1418	2.77
12	A	1422	1408	1.56
13	A	1383	1369	2.72
14	A	1349	1335	3.19
15	A	1320	1306	2.50
16	A	1301	1287	5.40
17	A	1258	1245	1.94
18	A	1237	1225	70.60
19	A	1212	1199	12.08
20	A	1166	1154	3.27
21	A	1067	1056	7.30
22	A	1062	1051	59.98
23	A	1041	1031	7.52
24	A	1007	997	2.13
25	A	928	918	6.88
26	A	899	890	0.68
27	A	890	881	18.67
28	A	855	846	1.00
29	A	832	824	4.94
30	A	738	731	4.74
31	A	719	711	16.89
32	A	493	488	4.56
33	A	478	473	1.41
34	A	434	429	11.44
35	A	271	268	0.55
36	A	179	177	2.17

Atom	x (Å)	y (Å)	z (Å)
H1	1.615	1.888	-0.207
C2	0.864	1.103	-0.084
H3	-0.778	2.391	0.089
C4	-0.450	1.350	0.065
H5	-2.332	0.476	-0.518
H6	-1.880	0.133	1.150
C7	-1.467	0.240	0.128
H8	-0.713	-1.086	-1.425
H9	-1.419	-1.953	-0.042
C10	-0.813	-1.077	-0.326
H11	1.091	-2.124	-0.015
H12	0.505	-1.190	1.398
C13	0.580	-1.199	0.292
O14	1.453	-0.129	-0.110

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0938	2.4638	2.1511	4.2033	4.1400	3.5110	3.9686	4.8974	3.8336	4.0512	3.6448	3.2938	2.0262
C2	1.0938		2.0945	1.3449	3.2853	3.1611	2.4942	3.0129	3.8143	2.7602	3.2358	2.7535	2.3491	1.3657
H3	2.4638	2.0945		1.0921	2.5396	2.7271	2.2590	3.7934	4.3923	3.4923	4.8880	4.0227	3.8432	3.3719
C4	2.1511	1.3449	1.0921		2.1554	2.1689	1.5069	2.8679	3.4433	2.4842	3.8012	3.0230	2.7578	2.4161
H5	4.2033	3.2853	2.5396	2.1554		1.7617	1.1050	2.4257	2.6370	2.1801	4.3273	3.8068	3.4548	3.8540
H6	4.1400	3.1611	2.7271	2.1689	1.7617		1.1077	3.0793	2.4460	2.1866	3.9087	2.7384	2.9256	3.5727
C7	3.5110	2.4942	2.2590	1.5069	1.1050	1.1077		2.1770	2.1991	1.5381	3.4855	2.7466	2.5066	2.9521
H8	3.9686	3.0129	3.7934	2.8679	2.4257	3.0793	2.1770		1.7782	1.1037	2.5138	3.0768	2.1526	2.7083
H9	4.8974	3.8143	4.3923	3.4433	2.6370	2.4460	2.1991	1.7782		1.1027	2.5161	2.5218	2.1625	3.4025
C10	3.8336	2.7602	3.4923	2.4842	2.1801	2.1866	1.5381	1.1037	1.1027		2.1950	2.1732	1.5285	2.4649
H11	4.0512	3.2358	4.8880	3.8012	4.3273	3.9087	3.4855	2.5138	2.5161	2.1950		1.7927	1.1012	2.0299
H12	3.6448	2.7535	4.0227	3.0230	3.8068	2.7384	2.7466	3.0768	2.5218	2.1732	1.7927		1.1086	2.0734
C13	3.2938	2.3491	3.8432	2.7578	3.4548	2.9256	2.5066	2.1526	2.1625	1.5285	1.1012	1.1086		1.4379
O14	2.0262	1.3657	3.3719	2.4161	3.8540	3.5727	2.9521	2.7083	3.4025	2.4649	2.0299	2.0734	1.4379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.464	H1	C2	O14	110.454
C2	C4	H3	118.142	C2	C4	C7	121.901
C2	O14	C13	113.808	H3	C4	C7	119.885
C4	C2	O14	126.081	C4	C7	H5	110.273
C4	C7	H6	111.184	C4	C7	C10	109.337
H5	C7	H6	105.529	H5	C7	C10	110.059
H6	C7	C10	110.410	C7	C10	H8	109.892
C7	C10	H9	111.703	C7	C10	C13	109.643
H8	C10	H9	107.401	H8	C10	C13	108.651
H9	C10	C13	109.481	C10	C13	H11	112.147
C10	C13	H12	109.974	C10	C13	O14	112.354
H11	C13	H12	108.441	H11	C13	O14	105.388
H12	C13	O14	108.330

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.111
2	C	0.054
3	H	0.094
4	C	-0.156
5	H	0.117
6	H	0.117
7	C	-0.276
8	H	0.126
9	H	0.112
10	C	-0.244
11	H	0.121
12	H	0.114
13	C	-0.098
14	O	-0.191

	x	y	z	Total
	-0.959	-0.604	0.215	1.154
CHELPG
AIM
ESP

	x	y	z
x	9.357	-0.203	-0.190
y	-0.203	9.149	-0.122
z	-0.190	-0.122	6.203

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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