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	hartrees
Energy at 0K	-271.730689
Energy at 298.15K	-271.743580
Nuclear repulsion energy	260.982972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2975	70.57
2	A'	3111	2970	11.79
3	A'	3102	2962	37.08
4	A'	3058	2919	15.78
5	A'	3044	2906	24.45
6	A'	2975	2840	95.68
7	A'	1507	1438	3.45
8	A'	1492	1425	6.19
9	A'	1482	1415	6.66
10	A'	1428	1363	8.00
11	A'	1384	1322	1.01
12	A'	1338	1278	4.77
13	A'	1290	1231	5.76
14	A'	1183	1129	3.21
15	A'	1068	1019	8.88
16	A'	1031	984	9.42
17	A'	912	871	18.47
18	A'	863	824	4.50
19	A'	845	807	1.37
20	A'	558	533	3.43
21	A'	437	417	1.36
22	A'	397	379	3.62
23	A'	251	239	3.01
24	A"	3111	2970	4.18
25	A"	3108	2967	78.61
26	A"	3058	2919	24.75
27	A"	2969	2834	21.59
28	A"	1492	1424	0.63
29	A"	1471	1405	1.62
30	A"	1399	1336	7.81
31	A"	1383	1321	0.84
32	A"	1354	1292	0.14
33	A"	1308	1248	9.65
34	A"	1243	1187	54.82
35	A"	1197	1142	0.13
36	A"	1152	1100	61.02
37	A"	1074	1025	9.13
38	A"	984	939	2.45
39	A"	901	861	0.33
40	A"	821	783	0.26
41	A"	462	441	0.01
42	A"	235	224	0.43

Atom	x (Å)	y (Å)	z (Å)
O1	-0.661	-1.256	0.000
C2	0.627	1.319	0.000
H3	1.697	1.076	0.000
H4	0.553	2.410	0.000
C5	-0.022	0.728	1.250
C6	-0.022	0.728	-1.250
C7	-0.022	-0.794	-1.166
C8	-0.022	-0.794	1.166
H9	0.502	1.048	2.157
H10	0.502	1.048	-2.157
H11	-1.058	1.075	1.332
H12	-1.058	1.075	-1.332
H13	1.017	-1.165	-1.198
H14	1.017	-1.165	1.198
H15	-0.559	-1.239	-2.008
H16	-0.559	-1.239	2.008

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8789	3.3165	3.8619	2.4302	2.4302	1.4081	1.4081	3.3633	3.3633	2.7135	2.7135	2.0640	2.0640	2.0106	2.0106
C2	2.8789		1.0978	1.0939	1.5278	1.5278	2.4988	2.4988	2.1773	2.1773	2.1612	2.1612	2.7854	2.7854	3.4611	3.4611
H3	3.3165	1.0978		1.7581	2.1542	2.1542	2.7948	2.7948	2.4661	2.4661	3.0602	3.0602	2.6304	2.6304	3.8052	3.8052
H4	3.8619	1.0939	1.7581		2.1739	2.1739	3.4577	3.4577	2.5516	2.5516	2.4800	2.4800	3.7994	3.7994	4.3108	4.3108
C5	2.4302	1.5278	2.1542	2.1739		2.5009	2.8556	1.5234	1.0947	3.4621	1.0958	2.8038	3.2643	2.1600	3.8433	2.1744
C6	2.4302	1.5278	2.1542	2.1739	2.5009		1.5234	2.8556	3.4621	1.0947	2.8038	1.0958	2.1600	3.2643	2.1744	3.8433
C7	1.4081	2.4988	2.7948	3.4577	2.8556	1.5234		2.3328	3.8352	2.1555	3.2871	2.1430	1.1042	2.6089	1.0931	3.2500
C8	1.4081	2.4988	2.7948	3.4577	1.5234	2.8556	2.3328		2.1555	3.8352	2.1430	3.2871	2.6089	1.1042	3.2500	1.0931
H9	3.3633	2.1773	2.4661	2.5516	1.0947	3.4621	3.8352	2.1555		4.3136	1.7649	3.8213	4.0517	2.4666	4.8681	2.5250
H10	3.3633	2.1773	2.4661	2.5516	3.4621	1.0947	2.1555	3.8352	4.3136		3.8213	1.7649	2.4666	4.0517	2.5250	4.8681
H11	2.7135	2.1612	3.0602	2.4800	1.0958	2.8038	3.2871	2.1430	1.7649	3.8213		2.6632	3.9652	3.0568	4.0931	2.4615
H12	2.7135	2.1612	3.0602	2.4800	2.8038	1.0958	2.1430	3.2871	3.8213	1.7649	2.6632		3.0568	3.9652	2.4615	4.0931
H13	2.0640	2.7854	2.6304	3.7994	3.2643	2.1600	1.1042	2.6089	4.0517	2.4666	3.9652	3.0568		2.3951	1.7741	3.5729
H14	2.0640	2.7854	2.6304	3.7994	2.1600	3.2643	2.6089	1.1042	2.4666	4.0517	3.0568	3.9652	2.3951		3.5729	1.7741
H15	2.0106	3.4611	3.8052	4.3108	3.8433	2.1744	1.0931	3.2500	4.8681	2.5250	4.0931	2.4615	1.7741	3.5729		4.0158
H16	2.0106	3.4611	3.8052	4.3108	2.1744	3.8433	3.2500	1.0931	2.5250	4.8681	2.4615	4.0931	3.5729	1.7741	4.0158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.927	O1	C7	H13	109.893
O1	C7	H15	106.314	O1	C8	C5	111.927
O1	C8	H14	109.893	O1	C8	H16	106.314
C2	C5	C8	109.962	C2	C5	H9	111.173
C2	C5	H11	109.830	C2	C6	C7	109.962
C2	C6	H10	111.173	C2	C6	H12	109.830
H3	C2	H4	106.676	H3	C2	C5	109.163
H3	C2	C6	109.163	H4	C2	C5	110.949
H4	C2	C6	110.949	C5	C2	C6	109.861
C5	C8	H14	109.548	C5	C8	H16	111.345
C6	C7	H13	109.548	C6	C7	H15	111.345
C7	O1	C8	111.852	C7	C6	H10	109.750
C7	C6	H12	108.708	C8	C5	H9	109.750
C8	C5	H11	108.708	H9	C5	H11	107.350
H10	C6	H12	107.350	H13	C7	H15	107.687
H14	C8	H16	107.687

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.278
2	C	-0.256
3	H	0.124
4	H	0.127
5	C	-0.258
6	C	-0.258
7	C	-0.097
8	C	-0.097
9	H	0.124
10	H	0.124
11	H	0.133
12	H	0.133
13	H	0.106
14	H	0.106
15	H	0.133
16	H	0.133

	x	y	z	Total
	0.878	0.989	0.000	1.323
CHELPG
AIM
ESP

	x	y	z
x	7.537	0.096	0.000
y	0.096	8.188	0.000
z	0.000	0.000	9.064

<r²>	151.061
(<r²>)^1/2	12.291

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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