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	hartrees
Energy at 0K	-268.292723
Energy at 298.15K	-268.305267
Nuclear repulsion energy	256.059592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3078	4.30
2	A'	3472	3066	0.88
3	A'	3422	3022	5.27
4	A'	3368	2974	0.70
5	A'	3365	2971	3.98
6	A'	3279	2895	22.59
7	A'	1675	1479	0.99
8	A'	1656	1462	1.42
9	A'	1642	1450	2.38
10	A'	1526	1348	8.69
11	A'	1508	1331	0.02
12	A'	1401	1237	0.60
13	A'	1372	1211	4.87
14	A'	1253	1107	1.86
15	A'	1122	991	2.56
16	A'	1083	956	6.48
17	A'	968	855	3.13
18	A'	927	819	7.20
19	A'	888	784	0.11
20	A'	574	507	2.27
21	A'	462	408	0.79
22	A'	385	340	3.76
23	A'	249	220	2.03
24	A"	3481	3074	0.61
25	A"	3420	3020	1.10
26	A"	3368	2974	2.20
27	A"	3280	2896	10.46
28	A"	1653	1460	0.32
29	A"	1639	1448	0.43
30	A"	1523	1345	2.33
31	A"	1501	1326	12.18
32	A"	1451	1281	7.74
33	A"	1392	1229	3.07
34	A"	1303	1151	9.02
35	A"	1250	1103	0.15
36	A"	1222	1079	17.57
37	A"	1156	1021	3.51
38	A"	1052	929	1.40
39	A"	960	848	0.53
40	A"	880	777	0.45
41	A"	460	407	0.34
42	A"	227	200	0.45

Atom	x (Å)	y (Å)	z (Å)
O1	-0.726	-1.310	0.000
C2	0.651	1.346	0.000
H3	1.723	1.095	0.000
H4	0.564	2.443	0.000
C5	-0.014	0.749	1.262
C6	-0.014	0.749	-1.262
C7	-0.014	-0.805	-1.174
C8	-0.014	-0.805	1.174
H9	0.524	1.062	2.170
H10	0.524	1.062	-2.170
H11	-1.052	1.106	1.341
H12	-1.052	1.106	-1.341
H13	1.038	-1.167	-1.186
H14	1.038	-1.167	1.186
H15	-0.535	-1.234	-2.051
H16	-0.535	-1.234	2.051

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9914	3.4327	3.9687	2.5174	2.5174	1.4629	1.4629	3.4492	3.4492	2.7820	2.7820	2.1308	2.1308	2.0608	2.0608
C2	2.9914		1.1012	1.1007	1.5463	1.5463	2.5391	2.5391	2.1921	2.1921	2.1806	2.1806	2.8054	2.8054	3.5027	3.5027
H3	3.4327	1.1012		1.7776	2.1749	2.1749	2.8297	2.8297	2.4797	2.4797	3.0820	3.0820	2.6445	2.6445	3.8381	3.8381
H4	3.9687	1.1007	1.7776		2.1905	2.1905	3.5020	3.5020	2.5725	2.5725	2.4897	2.4897	3.8292	3.8292	4.3518	4.3518
C5	2.5174	1.5463	2.1749	2.1905		2.5240	2.8893	1.5563	1.1007	3.4879	1.1004	2.8250	3.2817	2.1866	3.8958	2.1969
C6	2.5174	1.5463	2.1749	2.1905	2.5240		1.5563	2.8893	3.4879	1.1007	2.8250	1.1004	2.1866	3.2817	2.1969	3.8958
C7	1.4629	2.5391	2.8297	3.5020	2.8893	1.5563		2.3478	3.8675	2.1835	3.3248	2.1810	1.1125	2.6093	1.1064	3.2943
C8	1.4629	2.5391	2.8297	3.5020	1.5563	2.8893	2.3478		2.1835	3.8675	2.1810	3.3248	2.6093	1.1125	3.2943	1.1064
H9	3.4492	2.1921	2.4797	2.5725	1.1007	3.4879	3.8675	2.1835		4.3399	1.7806	3.8485	4.0617	2.4900	4.9201	2.5317
H10	3.4492	2.1921	2.4797	2.5725	3.4879	1.1007	2.1835	3.8675	4.3399		3.8485	1.7806	2.4900	4.0617	2.5317	4.9201
H11	2.7820	2.1806	3.0820	2.4897	1.1004	2.8250	3.3248	2.1810	1.7806	3.8485		2.6822	3.9899	3.0912	4.1530	2.4996
H12	2.7820	2.1806	3.0820	2.4897	2.8250	1.1004	2.1810	3.3248	3.8485	1.7806	2.6822		3.0912	3.9899	2.4996	4.1530
H13	2.1308	2.8054	2.6445	3.8292	3.2817	2.1866	1.1125	2.6093	4.0617	2.4900	3.9899	3.0912		2.3727	1.7959	3.5994
H14	2.1308	2.8054	2.6445	3.8292	2.1866	3.2817	2.6093	1.1125	2.4900	4.0617	3.0912	3.9899	2.3727		3.5994	1.7959
H15	2.0608	3.5027	3.8381	4.3518	3.8958	2.1969	1.1064	3.2943	4.9201	2.5317	4.1530	2.4996	1.7959	3.5994		4.1010
H16	2.0608	3.5027	3.8381	4.3518	2.1969	3.8958	3.2943	1.1064	2.5317	4.9201	2.4996	4.1530	3.5994	1.7959	4.1010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	112.945	O1	C7	H13	110.927
O1	C7	H15	105.824	O1	C8	C5	112.945
O1	C8	H14	110.927	O1	C8	H16	105.824
C2	C5	C8	109.841	C2	C5	H9	110.690
C2	C5	H11	109.804	C2	C6	C7	109.841
C2	C6	H10	110.690	C2	C6	H12	109.804
H3	C2	H4	107.662	H3	C2	C5	109.312
H3	C2	C6	109.312	H4	C2	C5	110.562
H4	C2	C6	110.562	C5	C2	C6	109.396
C5	C8	H14	108.896	C5	C8	H16	110.041
C6	C7	H13	108.896	C6	C7	H15	110.041
C7	O1	C8	106.735	C7	C6	H10	109.329
C7	C6	H12	109.151	C8	C5	H9	109.329
C8	C5	H11	109.151	H9	C5	H11	107.989
H10	C6	H12	107.989	H13	C7	H15	108.072
H14	C8	H16	108.072

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

using model chemistry: B1B95/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	O	-0.197
2	C	-0.141
3	H	0.070
4	H	0.074
5	C	-0.148
6	C	-0.148
7	C	-0.052
8	C	-0.052
9	H	0.076
10	H	0.076
11	H	0.077
12	H	0.077
13	H	0.065
14	H	0.065
15	H	0.080
16	H	0.080

	x	y	z	Total
	0.944	0.871	0.000	1.284
CHELPG
AIM
ESP

	x	y	z
x	3.903	0.136	0.000
y	0.136	4.189	0.000
z	0.000	0.000	5.101

<r²>	154.366
(<r²>)^1/2	12.424

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

using model chemistry: B1B95/STO-3G

States and conformations

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