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	hartrees
Energy at 0K	-271.709685
Energy at 298.15K	-271.722613
HF Energy	-271.709685
Nuclear repulsion energy	260.181100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2986	33.65
2	A'	3120	2971	63.65
3	A'	3109	2961	38.55
4	A'	3064	2918	17.85
5	A'	3046	2900	34.39
6	A'	2987	2844	113.92
7	A'	1520	1447	3.57
8	A'	1505	1434	9.15
9	A'	1496	1424	8.06
10	A'	1430	1362	9.82
11	A'	1388	1322	1.77
12	A'	1338	1275	4.74
13	A'	1292	1231	4.83
14	A'	1186	1129	3.82
15	A'	1067	1016	12.07
16	A'	1032	983	9.90
17	A'	907	864	24.06
18	A'	875	833	5.49
19	A'	839	799	2.06
20	A'	573	546	4.19
21	A'	443	422	1.69
22	A'	406	386	4.54
23	A'	257	245	4.66
24	A"	3133	2983	49.82
25	A"	3114	2966	35.13
26	A"	3064	2918	38.58
27	A"	2982	2840	25.84
28	A"	1502	1430	1.83
29	A"	1486	1415	3.34
30	A"	1402	1335	5.49
31	A"	1387	1321	0.82
32	A"	1355	1291	0.00
33	A"	1308	1246	11.02
34	A"	1250	1190	58.92
35	A"	1199	1141	0.01
36	A"	1153	1098	65.12
37	A"	1078	1027	9.27
38	A"	992	944	2.87
39	A"	898	855	0.42
40	A"	828	788	0.55
41	A"	469	446	0.02
42	A"	234	223	0.43

Atom	x (Å)	y (Å)	z (Å)
O1	-0.663	-1.260	0.000
C2	0.626	1.325	0.000
H3	1.699	1.088	0.000
H4	0.543	2.417	0.000
C5	-0.021	0.729	1.255
C6	-0.021	0.729	-1.255
C7	-0.021	-0.796	-1.177
C8	-0.021	-0.796	1.177
H9	0.507	1.051	2.160
H10	0.507	1.051	-2.160
H11	-1.058	1.076	1.338
H12	-1.058	1.076	-1.338
H13	1.016	-1.174	-1.196
H14	1.016	-1.174	1.196
H15	-0.561	-1.243	-2.015
H16	-0.561	-1.243	2.015

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8883	3.3303	3.8696	2.4377	2.4377	1.4189	1.4189	3.3727	3.3727	2.7205	2.7205	2.0630	2.0630	2.0180	2.0180
C2	2.8883		1.0991	1.0952	1.5325	1.5325	2.5102	2.5102	2.1807	2.1807	2.1650	2.1650	2.7977	2.7977	3.4734	3.4734
H3	3.3303	1.0991		1.7613	2.1590	2.1590	2.8091	2.8091	2.4675	2.4675	3.0644	3.0644	2.6482	2.6482	3.8211	3.8211
H4	3.8696	1.0952	1.7613		2.1779	2.1779	3.4678	3.4678	2.5561	2.5561	2.4806	2.4806	3.8142	3.8142	4.3217	4.3217
C5	2.4377	1.5325	2.1590	2.1779		2.5101	2.8705	1.5266	1.0960	3.4707	1.0967	2.8144	3.2714	2.1675	3.8569	2.1814
C6	2.4377	1.5325	2.1590	2.1779	2.5101		1.5266	2.8705	3.4707	1.0960	2.8144	1.0967	2.1675	3.2714	2.1814	3.8569
C7	1.4189	2.5102	2.8091	3.4678	2.8705	1.5266		2.3541	3.8505	2.1577	3.3022	2.1457	1.1035	2.6169	1.0928	3.2684
C8	1.4189	2.5102	2.8091	3.4678	1.5266	2.8705	2.3541		2.1577	3.8505	2.1457	3.3022	2.6169	1.1035	3.2684	1.0928
H9	3.3727	2.1807	2.4675	2.5561	1.0960	3.4707	3.8505	2.1577		4.3203	1.7675	3.8324	4.0587	2.4777	4.8824	2.5345
H10	3.3727	2.1807	2.4675	2.5561	3.4707	1.0960	2.1577	3.8505	4.3203		3.8324	1.7675	2.4777	4.0587	2.5345	4.8824
H11	2.7205	2.1650	3.0644	2.4806	1.0967	2.8144	3.3022	2.1457	1.7675	3.8324		2.6765	3.9727	3.0627	4.1074	2.4664
H12	2.7205	2.1650	3.0644	2.4806	2.8144	1.0967	2.1457	3.3022	3.8324	1.7675	2.6765		3.0627	3.9727	2.4664	4.1074
H13	2.0630	2.7977	2.6482	3.8142	3.2714	2.1675	1.1035	2.6169	4.0587	2.4777	3.9727	3.0627		2.3919	1.7779	3.5779
H14	2.0630	2.7977	2.6482	3.8142	2.1675	3.2714	2.6169	1.1035	2.4777	4.0587	3.0627	3.9727	2.3919		3.5779	1.7779
H15	2.0180	3.4734	3.8211	4.3217	3.8569	2.1814	1.0928	3.2684	4.8824	2.5345	4.1074	2.4664	1.7779	3.5779		4.0307
H16	2.0180	3.4734	3.8211	4.3217	2.1814	3.8569	3.2684	1.0928	2.5345	4.8824	2.4664	4.1074	3.5779	1.7779	4.0307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.655	O1	C7	H13	109.109
O1	C7	H15	106.193	O1	C8	C5	111.655
O1	C8	H14	109.109	O1	C8	H16	106.193
C2	C5	C8	110.284	C2	C5	H9	111.037
C2	C5	H11	109.751	C2	C6	C7	110.284
C2	C6	H10	111.037	C2	C6	H12	109.751
H3	C2	H4	106.778	H3	C2	C5	109.144
H3	C2	C6	109.144	H4	C2	C5	110.863
H4	C2	C6	110.863	C5	C2	C6	109.969
C5	C8	H14	109.955	C5	C8	H16	111.696
C6	C7	H13	109.955	C6	C7	H15	111.696
C7	O1	C8	112.104	C7	C6	H10	109.624
C7	C6	H12	108.643	C8	C5	H9	109.624
C8	C5	H11	108.643	H9	C5	H11	107.428
H10	C6	H12	107.428	H13	C7	H15	108.090
H14	C8	H16	108.090

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

using model chemistry: wB97X-D/6-31+G**

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	-0.352
2	C	-0.299
3	H	0.153
4	H	0.154
5	C	-0.274
6	C	-0.274
7	C	-0.144
8	C	-0.144
9	H	0.150
10	H	0.150
11	H	0.163
12	H	0.163
13	H	0.128
14	H	0.128
15	H	0.151
16	H	0.151

	x	y	z	Total
	1.112	1.211	0.000	1.644
CHELPG
AIM
ESP

	x	y	z
x	8.246	0.084	0.000
y	0.084	8.799	0.000
z	0.000	0.000	9.556

<r²>	152.441
(<r²>)^1/2	12.347

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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