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	hartrees
Energy at 0K	-269.935952
Energy at 298.15K	-269.948638
Nuclear repulsion energy	256.193513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3016	64.75
2	A'	3035	3008	14.10
3	A'	3022	2995	29.63
4	A'	2983	2956	8.05
5	A'	2965	2938	20.72
6	A'	2896	2870	93.79
7	A'	1501	1487	9.46
8	A'	1486	1473	2.57
9	A'	1483	1470	15.03
10	A'	1388	1376	0.17
11	A'	1356	1344	2.10
12	A'	1284	1273	0.52
13	A'	1276	1264	4.59
14	A'	1143	1133	1.11
15	A'	1027	1018	5.09
16	A'	996	987	6.12
17	A'	853	846	9.41
18	A'	841	834	10.89
19	A'	796	788	3.51
20	A'	528	523	3.34
21	A'	422	418	1.73
22	A'	381	378	5.48
23	A'	242	239	4.07
24	A"	3037	3010	4.50
25	A"	3031	3004	55.81
26	A"	2983	2956	28.59
27	A"	2890	2864	18.58
28	A"	1486	1473	0.47
29	A"	1472	1458	4.34
30	A"	1356	1343	0.00
31	A"	1354	1342	1.02
32	A"	1339	1327	10.56
33	A"	1292	1280	3.62
34	A"	1191	1180	9.16
35	A"	1161	1150	7.40
36	A"	1061	1052	1.93
37	A"	1027	1018	71.60
38	A"	976	968	5.32
39	A"	859	851	0.48
40	A"	799	791	0.08
41	A"	441	437	0.08
42	A"	228	226	0.67

Atom	x (Å)	y (Å)	z (Å)
O1	-0.719	-1.284	0.000
C2	0.667	1.319	0.000
H3	1.735	1.019	0.000
H4	0.624	2.423	0.000
C5	-0.018	0.744	1.265
C6	-0.018	0.744	-1.265
C7	-0.018	-0.796	-1.199
C8	-0.018	-0.796	1.199
H9	0.502	1.077	2.182
H10	0.502	1.077	-2.182
H11	-1.066	1.095	1.307
H12	-1.066	1.095	-1.307
H13	1.035	-1.161	-1.210
H14	1.035	-1.161	1.210
H15	-0.561	-1.237	-2.052
H16	-0.561	-1.237	2.052

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9483	3.3651	3.9422	2.4904	2.4904	1.4721	1.4721	3.4389	3.4389	2.7360	2.7360	2.1339	2.1339	2.0582	2.0582
C2	2.9483		1.1089	1.1050	1.5489	1.5489	2.5259	2.5259	2.2017	2.2017	2.1820	2.1820	2.7831	2.7831	3.5002	3.5002
H3	3.3651	1.1089		1.7898	2.1790	2.1790	2.7942	2.7942	2.5069	2.5069	3.0915	3.0915	2.5897	2.5897	3.8176	3.8176
H4	3.9422	1.1050	1.7898		2.1978	2.1978	3.4947	3.4947	2.5667	2.5667	2.5154	2.5154	3.8044	3.8044	4.3602	4.3602
C5	2.4904	1.5489	2.1790	2.1978		2.5294	2.9058	1.5416	1.1061	3.5018	1.1057	2.7989	3.2955	2.1768	3.9012	2.2001
C6	2.4904	1.5489	2.1790	2.1978	2.5294		1.5416	2.9058	3.5018	1.1061	2.7989	1.1057	2.1768	3.2955	2.2001	3.9012
C7	1.4721	2.5259	2.7942	3.4947	2.9058	1.5416		2.3987	3.9006	2.1785	3.3098	2.1644	1.1140	2.6545	1.1028	3.3255
C8	1.4721	2.5259	2.7942	3.4947	1.5416	2.9058	2.3987		2.1785	3.9006	2.1644	3.3098	2.6545	1.1140	3.3255	1.1028
H9	3.4389	2.2017	2.5069	2.5667	1.1061	3.5018	3.9006	2.1785		4.3644	1.7960	3.8253	4.0985	2.4971	4.9410	2.5504
H10	3.4389	2.2017	2.5069	2.5667	3.5018	1.1061	2.1785	3.9006	4.3644		3.8253	1.7960	2.4971	4.0985	2.5504	4.9410
H11	2.7360	2.1820	3.0915	2.5154	1.1057	2.7989	3.3098	2.1644	1.7960	3.8253		2.6138	3.9791	3.0834	4.1198	2.4996
H12	2.7360	2.1820	3.0915	2.5154	2.7989	1.1057	2.1644	3.3098	3.8253	1.7960	2.6138		3.0834	3.9791	2.4996	4.1198
H13	2.1339	2.7831	2.5897	3.8044	3.2955	2.1768	1.1140	2.6545	4.0985	2.4971	3.9791	3.0834		2.4201	1.8058	3.6320
H14	2.1339	2.7831	2.5897	3.8044	2.1768	3.2955	2.6545	1.1140	2.4971	4.0985	3.0834	3.9791	2.4201		3.6320	1.8058
H15	2.0582	3.5002	3.8176	4.3602	3.9012	2.2001	1.1028	3.3255	4.9410	2.5504	4.1198	2.4996	1.8058	3.6320		4.1033
H16	2.0582	3.5002	3.8176	4.3602	2.2001	3.9012	3.3255	1.1028	2.5504	4.9410	2.4996	4.1198	3.6320	1.8058	4.1033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.435	O1	C7	H13	110.439
O1	C7	H15	105.235	O1	C8	C5	111.435
O1	C8	H14	110.439	O1	C8	H16	105.235
C2	C5	C8	109.636	C2	C5	H9	110.947
C2	C5	H11	109.428	C2	C6	C7	109.636
C2	C6	H10	110.947	C2	C6	H12	109.428
H3	C2	H4	107.889	H3	C2	C5	109.013
H3	C2	C6	109.013	H4	C2	C5	110.701
H4	C2	C6	110.701	C5	C2	C6	109.477
C5	C8	H14	109.049	C5	C8	H16	111.527
C6	C7	H13	109.049	C6	C7	H15	111.527
C7	O1	C8	109.124	C7	C6	H10	109.631
C7	C6	H12	108.572	C8	C5	H9	109.631
C8	C5	H11	108.572	H9	C5	H11	108.583
H10	C6	H12	108.583	H13	C7	H15	109.096
H14	C8	H16	109.096

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

using model chemistry: PBEPBE/3-21G

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	-0.420
2	C	-0.403
3	H	0.198
4	H	0.207
5	C	-0.421
6	C	-0.421
7	C	-0.182
8	C	-0.182
9	H	0.199
10	H	0.199
11	H	0.214
12	H	0.214
13	H	0.183
14	H	0.183
15	H	0.216
16	H	0.216

	x	y	z	Total
	1.045	1.064	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	7.144	0.130	0.000
y	0.130	7.652	0.000
z	0.000	0.000	8.833

<r²>	155.560
(<r²>)^1/2	12.472

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

using model chemistry: PBEPBE/3-21G

States and conformations

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