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	hartrees
Energy at 0K	-270.123222
Energy at 298.15K	-270.136462
HF Energy	-270.123222
Nuclear repulsion energy	261.874000

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	2927	43.68
2	A'	3203	2903	110.67
3	A'	3192	2893	65.19
4	A'	3157	2862	16.70
5	A'	3142	2848	30.09
6	A'	3114	2822	101.06
7	A'	1644	1490	2.48
8	A'	1621	1470	5.07
9	A'	1607	1456	4.51
10	A'	1556	1410	12.09
11	A'	1508	1367	0.79
12	A'	1443	1308	7.18
13	A'	1387	1257	5.52
14	A'	1288	1167	3.81
15	A'	1139	1033	9.27
16	A'	1096	994	15.90
17	A'	959	869	22.71
18	A'	934	846	4.05
19	A'	877	795	1.34
20	A'	611	554	5.05
21	A'	466	423	1.94
22	A'	422	382	5.07
23	A'	262	237	4.58
24	A"	3225	2923	80.96
25	A"	3193	2895	54.88
26	A"	3157	2861	33.88
27	A"	3104	2813	18.13
28	A"	1629	1476	0.24
29	A"	1600	1450	1.96
30	A"	1521	1379	8.90
31	A"	1504	1363	0.72
32	A"	1474	1336	0.10
33	A"	1409	1277	15.23
34	A"	1346	1220	69.65
35	A"	1293	1172	0.41
36	A"	1235	1120	87.70
37	A"	1132	1026	5.64
38	A"	1060	961	2.64
39	A"	941	853	1.38
40	A"	888	805	1.32
41	A"	500	453	0.00
42	A"	253	229	0.33

Atom	x (Å)	y (Å)	z (Å)
O1	-0.648	-1.244	0.000
C2	0.623	1.318	0.000
H3	1.684	1.083	0.000
H4	0.544	2.399	0.000
C5	-0.023	0.724	1.250
C6	-0.023	0.724	-1.250
C7	-0.023	-0.794	-1.174
C8	-0.023	-0.794	1.174
H9	0.495	1.043	2.147
H10	0.495	1.043	-2.147
H11	-1.049	1.067	1.329
H12	-1.049	1.067	-1.329
H13	0.997	-1.172	-1.199
H14	0.997	-1.172	1.199
H15	-0.561	-1.234	-2.001
H16	-0.561	-1.234	2.001

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8595	3.2942	3.8324	2.4131	2.4131	1.4037	1.4037	3.3387	3.3387	2.6963	2.6963	2.0366	2.0366	2.0032	2.0032
C2	2.8595		1.0870	1.0837	1.5272	1.5272	2.5010	2.5010	2.1687	2.1687	2.1506	2.1506	2.7885	2.7885	3.4521	3.4521
H3	3.2942	1.0870		1.7411	2.1462	2.1462	2.7957	2.7957	2.4550	2.4550	3.0394	3.0394	2.6445	2.6445	3.7963	3.7963
H4	3.8324	1.0837	1.7411		2.1654	2.1654	3.4485	3.4485	2.5401	2.5401	2.4649	2.4649	3.7935	3.7935	4.2918	4.2918
C5	2.4131	1.5272	2.1462	2.1654		2.4997	2.8596	1.5195	1.0845	3.4514	1.0850	2.7968	3.2602	2.1533	3.8328	2.1646
C6	2.4131	1.5272	2.1462	2.1654	2.4997		1.5195	2.8596	3.4514	1.0845	2.7968	1.0850	2.1533	3.2602	2.1646	3.8328
C7	1.4037	2.5010	2.7957	3.4485	2.8596	1.5195		2.3477	3.8306	2.1425	3.2837	2.1312	1.0883	2.6100	1.0803	3.2502
C8	1.4037	2.5010	2.7957	3.4485	1.5195	2.8596	2.3477		2.1425	3.8306	2.1312	3.2837	2.6100	1.0883	3.2502	1.0803
H9	3.3387	2.1687	2.4550	2.5401	1.0845	3.4514	3.8306	2.1425		4.2949	1.7478	3.8042	4.0439	2.4613	4.8487	2.5138
H10	3.3387	2.1687	2.4550	2.5401	3.4514	1.0845	2.1425	3.8306	4.2949		3.8042	1.7478	2.4613	4.0439	2.5138	4.8487
H11	2.6963	2.1506	3.0394	2.4649	1.0850	2.7968	3.2837	2.1312	1.7478	3.8042		2.6583	3.9487	3.0364	4.0776	2.4468
H12	2.6963	2.1506	3.0394	2.4649	2.7968	1.0850	2.1312	3.2837	3.8042	1.7478	2.6583		3.0364	3.9487	2.4468	4.0776
H13	2.0366	2.7885	2.6445	3.7935	3.2602	2.1533	1.0883	2.6100	4.0439	2.4613	3.9487	3.0364		2.3972	1.7535	3.5595
H14	2.0366	2.7885	2.6445	3.7935	2.1533	3.2602	2.6100	1.0883	2.4613	4.0439	3.0364	3.9487	2.3972		3.5595	1.7535
H15	2.0032	3.4521	3.7963	4.2918	3.8328	2.1646	1.0803	3.2502	4.8487	2.5138	4.0776	2.4468	1.7535	3.5595		4.0025
H16	2.0032	3.4521	3.7963	4.2918	2.1646	3.8328	3.2502	1.0803	2.5138	4.8487	2.4468	4.0776	3.5595	1.7535	4.0025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.215	O1	C7	H13	108.960
O1	C7	H15	106.773	O1	C8	C5	111.215
O1	C8	H14	108.960	O1	C8	H16	106.773
C2	C5	C8	110.342	C2	C5	H9	111.142
C2	C5	H11	109.664	C2	C6	C7	110.342
C2	C6	H10	111.142	C2	C6	H12	109.664
H3	C2	H4	106.665	H3	C2	C5	109.205
H3	C2	C6	109.205	H4	C2	C5	110.923
H4	C2	C6	110.923	C5	C2	C6	109.842
C5	C8	H14	110.226	C5	C8	H16	111.613
C6	C7	H13	110.226	C6	C7	H15	111.613
C7	O1	C8	113.489	C7	C6	H10	109.595
C7	C6	H12	108.677	C8	C5	H9	109.595
C8	C5	H11	108.677	H9	C5	H11	107.341
H10	C6	H12	107.341	H13	C7	H15	107.918
H14	C8	H16	107.918

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

using model chemistry: HF/Def2TZVPP

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	-0.417
2	C	-0.062
3	H	0.036
4	H	0.047
5	C	-0.079
6	C	-0.079
7	C	0.114
8	C	0.114
9	H	0.042
10	H	0.042
11	H	0.036
12	H	0.036
13	H	0.027
14	H	0.027
15	H	0.058
16	H	0.058

	x	y	z	Total
	1.049	1.105	0.000	1.523
CHELPG
AIM
ESP

	x	y	z
x	7.821	0.102	0.000
y	0.102	8.501	0.000
z	0.000	0.000	9.264

<r²>	151.119
(<r²>)^1/2	12.293

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

using model chemistry: HF/Def2TZVPP

States and conformations

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