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	hartrees
Energy at 0K	-271.872046
Energy at 298.15K	-271.884936
Nuclear repulsion energy	259.958140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	2978	33.21
2	A'	3064	2961	71.15
3	A'	3055	2953	43.83
4	A'	3020	2919	19.31
5	A'	3004	2904	21.44
6	A'	2948	2850	103.15
7	A'	1511	1461	3.41
8	A'	1496	1446	5.44
9	A'	1486	1436	6.30
10	A'	1420	1373	5.49
11	A'	1381	1335	1.43
12	A'	1326	1282	4.74
13	A'	1285	1242	5.34
14	A'	1180	1141	2.86
15	A'	1051	1015	7.23
16	A'	1018	984	10.79
17	A'	880	851	23.25
18	A'	866	837	3.94
19	A'	821	794	2.37
20	A'	567	548	3.69
21	A'	439	424	1.78
22	A'	397	383	4.19
23	A'	243	235	3.42
24	A"	3078	2975	53.15
25	A"	3057	2955	39.72
26	A"	3020	2919	29.58
27	A"	2942	2844	21.77
28	A"	1498	1448	0.90
29	A"	1477	1428	2.28
30	A"	1395	1349	5.07
31	A"	1375	1329	0.68
32	A"	1362	1317	0.02
33	A"	1304	1260	6.99
34	A"	1223	1182	35.06
35	A"	1193	1153	0.04
36	A"	1104	1067	79.41
37	A"	1062	1026	13.86
38	A"	986	953	3.31
39	A"	882	852	0.66
40	A"	821	793	1.23
41	A"	467	452	0.00
42	A"	240	232	0.31

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.426	0.000
C2	0.061	-1.463	0.000
H3	-0.993	-1.758	0.000
H4	0.644	-2.387	0.000
C5	0.354	-0.637	1.257
C6	0.354	-0.637	-1.257
C7	-0.348	0.715	-1.180
C8	-0.348	0.715	1.180
H9	0.032	-1.168	2.157
H10	0.032	-1.168	-2.157
H11	1.431	-0.469	1.347
H12	1.431	-0.469	-1.347
H13	-1.439	0.573	-1.217
H14	-1.439	0.573	1.217
H15	-0.066	1.358	-2.013
H16	-0.066	1.358	2.013

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8899	3.3357	3.8664	2.4419	2.4419	1.4213	1.4213	3.3735	3.3735	2.7301	2.7301	2.0685	2.0685	2.0157	2.0157
C2	2.8899		1.0952	1.0915	1.5324	1.5324	2.5111	2.5111	2.1772	2.1772	2.1629	2.1629	2.8073	2.8073	3.4684	3.4684
H3	3.3357	1.0952		1.7534	2.1570	2.1570	2.8153	2.8153	2.4603	2.4603	3.0582	3.0582	2.6678	2.6678	3.8242	3.8242
H4	3.8664	1.0915	1.7534		2.1735	2.1735	3.4635	3.4635	2.5517	2.5517	2.4719	2.4719	3.8185	3.8185	4.3103	4.3103
C5	2.4419	1.5324	2.1570	2.1735		2.5144	2.8745	1.5257	1.0928	3.4700	1.0934	2.8233	3.2867	2.1641	3.8542	2.1748
C6	2.4419	1.5324	2.1570	2.1735	2.5144		1.5257	2.8745	3.4700	1.0928	2.8233	1.0934	2.1641	3.2867	2.1748	3.8542
C7	1.4213	2.5111	2.8153	3.4635	2.8745	1.5257		2.3605	3.8504	2.1547	3.3099	2.1435	1.1006	2.6373	1.0896	3.2700
C8	1.4213	2.5111	2.8153	3.4635	1.5257	2.8745	2.3605		2.1547	3.8504	2.1435	3.3099	2.6373	1.1006	3.2700	1.0896
H9	3.3735	2.1772	2.4603	2.5517	1.0928	3.4700	3.8504	2.1547		4.3138	1.7602	3.8370	4.0717	2.4661	4.8765	2.5316
H10	3.3735	2.1772	2.4603	2.5517	3.4700	1.0928	2.1547	3.8504	4.3138		3.8370	1.7602	2.4661	4.0717	2.5316	4.8765
H11	2.7301	2.1629	3.0582	2.4719	1.0934	2.8233	3.3099	2.1435	1.7602	3.8370		2.6947	3.9872	3.0562	4.1078	2.4541
H12	2.7301	2.1629	3.0582	2.4719	2.8233	1.0934	2.1435	3.3099	3.8370	1.7602	2.6947		3.0562	3.9872	2.4541	4.1078
H13	2.0685	2.8073	2.6678	3.8185	3.2867	2.1641	1.1006	2.6373	4.0717	2.4661	3.9872	3.0562		2.4334	1.7706	3.5964
H14	2.0685	2.8073	2.6678	3.8185	2.1641	3.2867	2.6373	1.1006	2.4661	4.0717	3.0562	3.9872	2.4334		3.5964	1.7706
H15	2.0157	3.4684	3.8242	4.3103	3.8542	2.1748	1.0896	3.2700	4.8765	2.5316	4.1078	2.4541	1.7706	3.5964		4.0270
H16	2.0157	3.4684	3.8242	4.3103	2.1748	3.8542	3.2700	1.0896	2.5316	4.8765	2.4541	4.1078	3.5964	1.7706	4.0270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.867	O1	C7	H13	109.557
O1	C7	H15	106.040	O1	C8	C5	111.867
O1	C8	H14	109.557	O1	C8	H16	106.040
C2	C5	C8	110.392	C2	C5	H9	110.956
C2	C5	H11	109.787	C2	C6	C7	110.392
C2	C6	H10	110.956	C2	C6	H12	109.787
H3	C2	H4	106.612	H3	C2	C5	109.215
H3	C2	C6	109.215	H4	C2	C5	110.732
H4	C2	C6	110.732	C5	C2	C6	110.247
C5	C8	H14	109.926	C5	C8	H16	111.425
C6	C7	H13	109.926	C6	C7	H15	111.425
C7	O1	C8	112.282	C7	C6	H10	109.644
C7	C6	H12	108.734	C8	C5	H9	109.644
C8	C5	H11	108.734	H9	C5	H11	107.250
H10	C6	H12	107.250	H13	C7	H15	107.880
H14	C8	H16	107.880

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	O	-0.311	-0.400
2	C	-0.177	0.094
3	H	0.083	-0.002
4	H	0.095	-0.020
5	C	-0.166	-0.076
6	C	-0.166	-0.076
7	C	0.011	0.132
8	C	0.011	0.132
9	H	0.087	0.005
10	H	0.087	0.005
11	H	0.081	0.043
12	H	0.081	0.043
13	H	0.050	0.015
14	H	0.050	0.015
15	H	0.092	0.045
16	H	0.092	0.045

	x	y	z	Total
	-0.342	-1.369	0.000	1.411
CHELPG
AIM
ESP	-0.368	-1.353	0.000	1.402

	x	y	z
x	8.406	-0.259	0.000
y	-0.259	9.015	0.000
z	0.000	0.000	9.986

<r²>	152.914
(<r²>)^1/2	12.366

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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