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	hartrees
Energy at 0K	-271.780032
Energy at 298.15K	-271.792912
Nuclear repulsion energy	259.103593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3087	2994	37.60
2	A'	3072	2980	66.12
3	A'	3062	2970	42.21
4	A'	3022	2931	16.56
5	A'	3007	2917	26.97
6	A'	2944	2856	111.24
7	A'	1481	1436	2.41
8	A'	1465	1421	5.96
9	A'	1453	1410	5.49
10	A'	1411	1369	9.79
11	A'	1373	1332	0.30
12	A'	1316	1277	4.24
13	A'	1277	1238	5.71
14	A'	1170	1135	2.85
15	A'	1050	1018	7.45
16	A'	1021	991	10.61
17	A'	889	862	20.62
18	A'	862	836	3.74
19	A'	828	803	2.77
20	A'	564	547	3.13
21	A'	438	425	1.58
22	A'	402	390	4.31
23	A'	248	241	3.23
24	A"	3084	2992	52.60
25	A"	3066	2974	39.62
26	A"	3021	2931	29.86
27	A"	2937	2849	20.88
28	A"	1465	1421	0.81
29	A"	1444	1400	1.68
30	A"	1385	1343	11.31
31	A"	1372	1330	0.92
32	A"	1342	1302	0.02
33	A"	1292	1253	8.25
34	A"	1220	1183	39.31
35	A"	1183	1147	0.08
36	A"	1120	1086	75.21
37	A"	1064	1032	14.74
38	A"	979	950	2.53
39	A"	888	862	1.06
40	A"	818	793	0.97
41	A"	466	452	0.00
42	A"	239	232	0.30

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.429	0.000
C2	0.065	-1.467	0.000
H3	-1.000	-1.768	0.000
H4	0.654	-2.400	0.000
C5	0.357	-0.637	1.259
C6	0.357	-0.637	-1.259
C7	-0.353	0.716	-1.179
C8	-0.353	0.716	1.179
H9	0.039	-1.173	2.170
H10	0.039	-1.173	-2.170
H11	1.444	-0.461	1.346
H12	1.444	-0.461	-1.346
H13	-1.454	0.566	-1.214
H14	-1.454	0.566	1.214
H15	-0.075	1.367	-2.022
H16	-0.075	1.367	2.022

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8973	3.3495	3.8845	2.4461	2.4461	1.4221	1.4221	3.3887	3.3887	2.7331	2.7331	2.0817	2.0817	2.0242	2.0242
C2	2.8973		1.1067	1.1027	1.5359	1.5359	2.5160	2.5160	2.1901	2.1901	2.1733	2.1733	2.8142	2.8142	3.4841	3.4841
H3	3.3495	1.1067		1.7706	2.1686	2.1686	2.8241	2.8241	2.4781	2.4781	3.0804	3.0804	2.6698	2.6698	3.8426	3.8426
H4	3.8845	1.1027	1.7706		2.1863	2.1863	3.4800	3.4800	2.5675	2.5675	2.4885	2.4885	3.8364	3.8364	4.3365	4.3365
C5	2.4461	1.5359	2.1686	2.1863		2.5181	2.8769	1.5301	1.1037	3.4853	1.1047	2.8280	3.2932	2.1753	3.8687	2.1873
C6	2.4461	1.5359	2.1686	2.1863	2.5181		1.5301	2.8769	3.4853	1.1037	2.8280	1.1047	2.1753	3.2932	2.1873	3.8687
C7	1.4221	2.5160	2.8241	3.4800	2.8769	1.5301		2.3572	3.8646	2.1691	3.3145	2.1545	1.1124	2.6382	1.1007	3.2777
C8	1.4221	2.5160	2.8241	3.4800	1.5301	2.8769	2.3572		2.1691	3.8646	2.1545	3.3145	2.6382	1.1124	3.2777	1.1007
H9	3.3887	2.1901	2.4781	2.5675	1.1037	3.4853	3.8646	2.1691		4.3401	1.7780	3.8525	4.0874	2.4840	4.9026	2.5467
H10	3.3887	2.1901	2.4781	2.5675	3.4853	1.1037	2.1691	3.8646	4.3401		3.8525	1.7780	2.4840	4.0874	2.5467	4.9026
H11	2.7331	2.1733	3.0804	2.4885	1.1047	2.8280	3.3145	2.1545	1.7780	3.8525		2.6913	4.0011	3.0781	4.1218	2.4711
H12	2.7331	2.1733	3.0804	2.4885	2.8280	1.1047	2.1545	3.3145	3.8525	1.7780	2.6913		3.0781	4.0011	2.4711	4.1218
H13	2.0817	2.8142	2.6698	3.8364	3.2932	2.1753	1.1124	2.6382	4.0874	2.4840	4.0011	3.0781		2.4277	1.7875	3.6073
H14	2.0817	2.8142	2.6698	3.8364	2.1753	3.2932	2.6382	1.1124	2.4840	4.0874	3.0781	4.0011	2.4277		3.6073	1.7875
H15	2.0242	3.4841	3.8426	4.3365	3.8687	2.1873	1.1007	3.2777	4.9026	2.5467	4.1218	2.4711	1.7875	3.6073		4.0437
H16	2.0242	3.4841	3.8426	4.3365	2.1873	3.8687	3.2777	1.1007	2.5467	4.9026	2.4711	4.1218	3.6073	1.7875	4.0437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.851	O1	C7	H13	109.837
O1	C7	H15	106.013	O1	C8	C5	111.851
O1	C8	H14	109.837	O1	C8	H16	106.013
C2	C5	C8	110.295	C2	C5	H9	111.073
C2	C5	H11	109.699	C2	C6	C7	110.295
C2	C6	H10	111.073	C2	C6	H12	109.699
H3	C2	H4	106.523	H3	C2	C5	109.220
H3	C2	C6	109.220	H4	C2	C5	110.835
H4	C2	C6	110.835	C5	C2	C6	110.119
C5	C8	H14	109.805	C5	C8	H16	111.447
C6	C7	H13	109.805	C6	C7	H15	111.447
C7	O1	C8	111.944	C7	C6	H10	109.825
C7	C6	H12	108.636	C8	C5	H9	109.825
C8	C5	H11	108.636	H9	C5	H11	107.233
H10	C6	H12	107.233	H13	C7	H15	107.747
H14	C8	H16	107.747

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)

using model chemistry: B3LYP/cc-pVDZ

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	O	-0.319
2	C	-0.017
3	H	0.004
4	H	0.002
5	C	-0.010
6	C	-0.010
7	C	0.165
8	C	0.165
9	H	-0.002
10	H	-0.002
11	H	0.012
12	H	0.012
13	H	-0.008
14	H	-0.008
15	H	0.007
16	H	0.007

	x	y	z	Total
	-0.308	-1.261	0.000	1.298
CHELPG
AIM
ESP

	x	y	z
x	7.929	-0.217	0.000
y	-0.217	8.354	0.000
z	0.000	0.000	9.439

<r²>	153.491
(<r²>)^1/2	12.389

All results from a given calculation for C5H10O (2H-Pyran, tetrahydro-)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (2H-Pyran, tetrahydro-)