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	hartrees
Energy at 0K	-268.755333
Energy at 298.15K	-268.765556
Nuclear repulsion energy	240.170555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3448	3105	29.58
2	A	3393	3055	10.80
3	A	3338	3006	53.24
4	A	3280	2954	87.55
5	A	3249	2926	48.60
6	A	3234	2912	60.32
7	A	3223	2902	36.03
8	A	3198	2879	58.74
9	A	1845	1661	80.85
10	A	1662	1497	3.16
11	A	1647	1483	5.08
12	A	1638	1475	5.25
13	A	1552	1397	1.22
14	A	1527	1375	4.59
15	A	1508	1358	0.10
16	A	1491	1343	10.16
17	A	1406	1266	4.61
18	A	1385	1247	81.95
19	A	1365	1229	28.29
20	A	1322	1190	3.36
21	A	1223	1101	8.83
22	A	1192	1074	118.82
23	A	1165	1049	7.19
24	A	1122	1011	6.13
25	A	1105	995	0.25
26	A	1002	902	8.89
27	A	984	886	7.77
28	A	945	851	40.31
29	A	887	798	8.33
30	A	847	763	36.92
31	A	807	727	12.07
32	A	550	495	11.14
33	A	530	477	4.73
34	A	484	436	21.87
35	A	288	259	0.97
36	A	181	163	8.63

Atom	x (Å)	y (Å)	z (Å)
H1	1.960	1.530	-0.182
C2	1.079	0.932	-0.078
H3	-0.278	2.490	0.078
C4	-0.151	1.426	0.052
H5	-2.164	0.938	-0.489
H6	-1.761	0.523	1.151
C7	-1.375	0.535	0.135
H8	-0.951	-0.928	-1.400
H9	-1.795	-1.596	-0.021
C10	-1.024	-0.895	-0.319
H11	0.630	-2.296	-0.075
H12	0.268	-1.347	1.363
C13	0.318	-1.328	0.280
O14	1.375	-0.417	-0.106

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0695	2.4490	2.1263	4.1776	4.0787	3.4940	3.9991	4.8883	3.8470	4.0517	3.6778	3.3277	2.0340
C2	1.0695		2.0723	1.3320	3.2694	3.1218	2.4947	3.0537	3.8282	2.7959	3.2590	2.8159	2.4111	1.3811
H3	2.4490	2.0723		1.0723	2.5080	2.6870	2.2422	3.7841	4.3601	3.4890	4.8739	4.0832	3.8694	3.3492
C4	2.1263	1.3320	1.0723		2.1410	2.1484	1.5156	2.8783	3.4410	2.5069	3.8049	3.0956	2.8025	2.3977
H5	4.1776	3.2694	2.5080	2.1410		1.7389	1.0843	2.4046	2.6033	2.1655	4.2936	3.8164	3.4476	3.8090
H6	4.0787	3.1218	2.6870	2.1484	1.7389		1.0867	3.0442	2.4224	2.1714	3.8947	2.7675	2.9169	3.5070
C7	3.4940	2.4947	2.2422	1.5156	1.0843	1.0867		2.1625	2.1783	1.5411	3.4753	2.7833	2.5212	2.9198
H8	3.9991	3.0537	3.7841	2.8783	2.4046	3.0442	2.1625		1.7489	1.0839	2.4746	3.0483	2.1425	2.7100
H9	4.8883	3.8282	4.3601	3.4410	2.6033	2.4224	2.1783	1.7489		1.0839	2.5241	2.4966	2.1511	3.3832
C10	3.8470	2.7959	3.4890	2.5069	2.1655	2.1714	1.5411	1.0839	1.0839		2.1808	2.1679	1.5315	2.4551
H11	4.0517	3.2590	4.8739	3.8049	4.2936	3.8947	3.4753	2.4746	2.5241	2.1808		1.7610	1.0774	2.0216
H12	3.6778	2.8159	4.0832	3.0956	3.8164	2.7675	2.7833	3.0483	2.4966	2.1679	1.7610		1.0846	2.0612
C13	3.3277	2.4111	3.8694	2.8025	3.4476	2.9169	2.5212	2.1425	2.1511	1.5315	1.0774	1.0846		1.4475
O14	2.0340	1.3811	3.3492	2.3977	3.8090	3.5070	2.9198	2.7100	3.3832	2.4551	2.0216	2.0612	1.4475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.244	H1	C2	O14	111.569
C2	C4	H3	118.669	C2	C4	C7	122.218
C2	O14	C13	116.922	H3	C4	C7	119.101
C4	C2	O14	124.186	C4	C7	H5	109.760
C4	C7	H6	110.206	C4	C7	C10	110.195
H5	C7	H6	106.448	H5	C7	C10	109.920
H6	C7	C10	110.244	C7	C10	H8	109.704
C7	C10	H9	110.962	C7	C10	C13	110.278
H8	C10	H9	107.561	H8	C10	C13	108.796
H9	C10	C13	109.474	C10	C13	H11	112.244
C10	C13	H12	110.764	C10	C13	O14	110.968
H11	C13	H12	109.076	H11	C13	O14	105.448
H12	C13	O14	108.127

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

using model chemistry: HF/SDD

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	0.218
2	C	0.041
3	H	0.200
4	C	-0.262
5	H	0.187
6	H	0.178
7	C	-0.319
8	H	0.189
9	H	0.181
10	C	-0.369
11	H	0.193
12	H	0.167
13	C	-0.104
14	O	-0.501

	x	y	z	Total
	-1.975	-0.100	0.463	2.031
CHELPG
AIM
ESP

	x	y	z
x	8.378	-0.482	-0.267
y	-0.482	7.806	-0.021
z	-0.267	-0.021	5.400

<r²>	142.869
(<r²>)^1/2	11.953

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

using model chemistry: HF/SDD

States and conformations

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