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	hartrees
Energy at 0K	-271.619900
Energy at 298.15K	-271.632643
HF Energy	-271.619900
Nuclear repulsion energy	258.500133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	2998	42.49
2	A'	3034	2982	83.04
3	A'	3021	2969	46.27
4	A'	2981	2929	18.28
5	A'	2967	2916	38.42
6	A'	2903	2853	129.16
7	A'	1479	1454	3.24
8	A'	1464	1438	6.42
9	A'	1459	1434	6.22
10	A'	1383	1360	9.86
11	A'	1349	1326	0.43
12	A'	1296	1274	3.90
13	A'	1258	1236	5.33
14	A'	1151	1131	3.09
15	A'	1025	1007	7.49
16	A'	996	979	10.91
17	A'	859	844	24.55
18	A'	847	832	5.42
19	A'	803	789	4.48
20	A'	556	546	3.45
21	A'	430	423	1.70
22	A'	393	386	3.77
23	A'	248	243	4.19
24	A"	3049	2996	57.94
25	A"	3028	2976	40.31
26	A"	2980	2929	51.95
27	A"	2896	2846	32.45
28	A"	1463	1438	0.78
29	A"	1448	1423	2.13
30	A"	1361	1338	7.11
31	A"	1346	1323	0.50
32	A"	1322	1299	0.00
33	A"	1274	1252	6.67
34	A"	1192	1172	27.88
35	A"	1166	1146	0.00
36	A"	1071	1052	69.63
37	A"	1040	1022	32.81
38	A"	964	948	4.30
39	A"	864	849	0.74
40	A"	802	789	1.37
41	A"	455	447	0.01
42	A"	231	227	0.37

Atom	x (Å)	y (Å)	z (Å)
O1	-0.670	-1.274	0.000
C2	0.633	1.328	0.000
H3	1.709	1.081	0.000
H4	0.558	2.426	0.000
C5	-0.021	0.735	1.260
C6	-0.021	0.735	-1.260
C7	-0.021	-0.797	-1.185
C8	-0.021	-0.797	1.185
H9	0.509	1.059	2.170
H10	0.509	1.059	-2.170
H11	-1.062	1.086	1.341
H12	-1.062	1.086	-1.341
H13	1.022	-1.174	-1.211
H14	1.022	-1.174	1.211
H15	-0.569	-1.244	-2.025
H16	-0.569	-1.244	2.025

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9103	3.3472	3.8981	2.4588	2.4588	1.4331	1.4331	3.3971	3.3971	2.7428	2.7428	2.0827	2.0827	2.0276	2.0276
C2	2.9103		1.1035	1.0998	1.5390	1.5390	2.5199	2.5199	2.1900	2.1900	2.1749	2.1749	2.8073	2.8073	3.4874	3.4874
H3	3.3472	1.1035		1.7694	2.1680	2.1680	2.8151	2.8151	2.4796	2.4796	3.0780	3.0780	2.6506	2.6506	3.8333	3.8333
H4	3.8981	1.0998	1.7694		2.1869	2.1869	3.4821	3.4821	2.5647	2.5647	2.4935	2.4935	3.8263	3.8263	4.3400	4.3400
C5	2.4588	1.5390	2.1680	2.1869		2.5207	2.8860	1.5337	1.1012	3.4859	1.1013	2.8239	3.2925	2.1760	3.8742	2.1910
C6	2.4588	1.5390	2.1680	2.1869	2.5207		1.5337	2.8860	3.4859	1.1012	2.8239	1.1013	2.1760	3.2925	2.1910	3.8742
C7	1.4331	2.5199	2.8151	3.4821	2.8860	1.5337		2.3709	3.8708	2.1666	3.3185	2.1570	1.1093	2.6407	1.0976	3.2873
C8	1.4331	2.5199	2.8151	3.4821	1.5337	2.8860	2.3709		2.1666	3.8708	2.1570	3.3185	2.6407	1.1093	3.2873	1.0976
H9	3.3971	2.1900	2.4796	2.5647	1.1012	3.4859	3.8708	2.1666		4.3396	1.7757	3.8463	4.0843	2.4840	4.9051	2.5467
H10	3.3971	2.1900	2.4796	2.5647	3.4859	1.1012	2.1666	3.8708	4.3396		3.8463	1.7757	2.4840	4.0843	2.5467	4.9051
H11	2.7428	2.1749	3.0780	2.4935	1.1013	2.8239	3.3185	2.1570	1.7757	3.8463		2.6825	3.9955	3.0768	4.1234	2.4776
H12	2.7428	2.1749	3.0780	2.4935	2.8239	1.1013	2.1570	3.3185	3.8463	1.7757	2.6825		3.0768	3.9955	2.4776	4.1234
H13	2.0827	2.8073	2.6506	3.8263	3.2925	2.1760	1.1093	2.6407	4.0843	2.4840	3.9955	3.0768		2.4222	1.7881	3.6065
H14	2.0827	2.8073	2.6506	3.8263	2.1760	3.2925	2.6407	1.1093	2.4840	4.0843	3.0768	3.9955	2.4222		3.6065	1.7881
H15	2.0276	3.4874	3.8333	4.3400	3.8742	2.1910	1.0976	3.2873	4.9051	2.5467	4.1234	2.4776	1.7881	3.6065		4.0498
H16	2.0276	3.4874	3.8333	4.3400	2.1910	3.8742	3.2873	1.0976	2.5467	4.9051	2.4776	4.1234	3.6065	1.7881	4.0498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.820	O1	C7	H13	109.223
O1	C7	H15	106.106	O1	C8	C5	111.820
O1	C8	H14	109.223	O1	C8	H16	106.106
C2	C5	C8	110.264	C2	C5	H9	111.101
C2	C5	H11	109.729	C2	C6	C7	110.264
C2	C6	H10	111.101	C2	C6	H12	109.729
H3	C2	H4	106.684	H3	C2	C5	109.056
H3	C2	C6	109.056	H4	C2	C5	110.941
H4	C2	C6	110.941	C5	C2	C6	110.070
C5	C8	H14	109.722	C5	C8	H16	111.791
C6	C7	H13	109.722	C6	C7	H15	111.791
C7	O1	C8	111.913	C7	C6	H10	109.705
C7	C6	H12	108.608	C8	C5	H9	109.705
C8	C5	H11	108.608	H9	C5	H11	107.357
H10	C6	H12	107.357	H13	C7	H15	108.039
H14	C8	H16	108.039

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

using model chemistry: B97D3/6-31+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	-0.308
2	C	-0.209
3	H	0.147
4	H	0.147
5	C	-0.269
6	C	-0.269
7	C	-0.191
8	C	-0.191
9	H	0.144
10	H	0.144
11	H	0.157
12	H	0.157
13	H	0.127
14	H	0.127
15	H	0.144
16	H	0.144

	x	y	z	Total
	1.050	1.188	0.000	1.585
CHELPG
AIM
ESP

	x	y	z
x	8.648	0.131	0.000
y	0.131	9.351	0.000
z	0.000	0.000	10.193

<r²>	154.278
(<r²>)^1/2	12.421

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

using model chemistry: B97D3/6-31+G**

States and conformations

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