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	hartrees
Energy at 0K	-271.643723
Energy at 298.15K	-271.656583
Nuclear repulsion energy	260.908608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	2993	40.10
2	A'	3106	2986	46.00
3	A'	3096	2976	36.43
4	A'	3049	2931	16.69
5	A'	3035	2917	27.45
6	A'	2960	2846	112.61
7	A'	1470	1413	2.71
8	A'	1457	1400	8.80
9	A'	1445	1389	7.39
10	A'	1408	1353	9.69
11	A'	1370	1317	0.72
12	A'	1319	1268	4.77
13	A'	1275	1226	5.67
14	A'	1164	1119	3.37
15	A'	1062	1021	10.69
16	A'	1027	987	9.05
17	A'	912	876	20.12
18	A'	856	823	4.26
19	A'	845	812	2.14
20	A'	547	526	3.48
21	A'	429	412	1.43
22	A'	394	378	3.62
23	A'	251	241	3.27
24	A"	3111	2990	43.79
25	A"	3102	2982	41.00
26	A"	3050	2931	26.89
27	A"	2955	2840	20.32
28	A"	1455	1398	1.65
29	A"	1435	1379	2.22
30	A"	1381	1328	9.25
31	A"	1375	1322	1.64
32	A"	1332	1281	0.10
33	A"	1291	1241	9.76
34	A"	1234	1186	56.08
35	A"	1180	1134	0.19
36	A"	1154	1109	60.76
37	A"	1073	1031	11.59
38	A"	973	935	2.35
39	A"	907	872	0.56
40	A"	812	780	0.36
41	A"	457	439	0.01
42	A"	236	227	0.34

Atom	x (Å)	y (Å)	z (Å)
O1	-0.669	-1.252	0.000
C2	0.627	1.316	0.000
H3	1.703	1.070	0.000
H4	0.556	2.414	0.000
C5	-0.020	0.726	1.248
C6	-0.020	0.726	-1.248
C7	-0.020	-0.792	-1.165
C8	-0.020	-0.792	1.165
H9	0.503	1.051	2.160
H10	0.503	1.051	-2.160
H11	-1.063	1.074	1.329
H12	-1.063	1.074	-1.329
H13	1.025	-1.167	-1.187
H14	1.025	-1.167	1.187
H15	-0.555	-1.242	-2.013
H16	-0.555	-1.242	2.013

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8769	3.3200	3.8653	2.4274	2.4274	1.4111	1.4111	3.3684	3.3684	2.7077	2.7077	2.0700	2.0700	2.0161	2.0161
C2	2.8769		1.1042	1.0999	1.5250	1.5250	2.4940	2.4940	2.1800	2.1800	2.1630	2.1630	2.7807	2.7807	3.4627	3.4627
H3	3.3200	1.1042		1.7667	2.1559	2.1559	2.7921	2.7921	2.4712	2.4712	3.0686	3.0686	2.6219	2.6219	3.8072	3.8072
H4	3.8653	1.0999	1.7667		2.1770	2.1770	3.4590	3.4590	2.5548	2.5548	2.4860	2.4860	3.8012	3.8012	4.3182	4.3182
C5	2.4274	1.5250	2.1559	2.1770		2.4967	2.8512	1.5198	1.1007	3.4639	1.1020	2.8015	3.2566	2.1627	3.8461	2.1774
C6	2.4274	1.5250	2.1559	2.1770	2.4967		1.5198	2.8512	3.4639	1.1007	2.8015	1.1020	2.1627	3.2566	2.1774	3.8461
C7	1.4111	2.4940	2.7921	3.4590	2.8512	1.5198		2.3308	3.8379	2.1585	3.2844	2.1433	1.1104	2.6014	1.0982	3.2541
C8	1.4111	2.4940	2.7921	3.4590	1.5198	2.8512	2.3308		2.1585	3.8379	2.1433	3.2844	2.6014	1.1104	3.2541	1.0982
H9	3.3684	2.1800	2.4712	2.5548	1.1007	3.4639	3.8379	2.1585		4.3205	1.7736	3.8244	4.0490	2.4771	4.8775	2.5293
H10	3.3684	2.1800	2.4712	2.5548	3.4639	1.1007	2.1585	3.8379	4.3205		3.8244	1.7736	2.4771	4.0490	2.5293	4.8775
H11	2.7077	2.1630	3.0686	2.4860	1.1020	2.8015	3.2844	2.1433	1.7736	3.8244		2.6571	3.9632	3.0656	4.0970	2.4676
H12	2.7077	2.1630	3.0686	2.4860	2.8015	1.1020	2.1433	3.2844	3.8244	1.7736	2.6571		3.0656	3.9632	2.4676	4.0970
H13	2.0700	2.7807	2.6219	3.8012	3.2566	2.1627	1.1104	2.6014	4.0490	2.4771	3.9632	3.0656		2.3743	1.7835	3.5692
H14	2.0700	2.7807	2.6219	3.8012	2.1627	3.2566	2.6014	1.1104	2.4771	4.0490	3.0656	3.9632	2.3743		3.5692	1.7835
H15	2.0161	3.4627	3.8072	4.3182	3.8461	2.1774	1.0982	3.2541	4.8775	2.5293	4.0970	2.4676	1.7835	3.5692		4.0257
H16	2.0161	3.4627	3.8072	4.3182	2.1774	3.8461	3.2541	1.0982	2.5293	4.8775	2.4676	4.0970	3.5692	1.7835	4.0257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.779	O1	C7	H13	109.786
O1	C7	H15	106.250	O1	C8	C5	111.779
O1	C8	H14	109.786	O1	C8	H16	106.250
C2	C5	C8	109.987	C2	C5	H9	111.217
C2	C5	H11	109.802	C2	C6	C7	109.987
C2	C6	H10	111.217	C2	C6	H12	109.802
H3	C2	H4	106.564	H3	C2	C5	109.120
H3	C2	C6	109.120	H4	C2	C5	111.031
H4	C2	C6	111.031	C5	C2	C6	109.887
C5	C8	H14	109.649	C5	C8	H16	111.537
C6	C7	H13	109.649	C6	C7	H15	111.537
C7	O1	C8	111.356	C7	C6	H10	109.879
C7	C6	H12	108.626	C8	C5	H9	109.879
C8	C5	H11	108.626	H9	C5	H11	107.257
H10	C6	H12	107.257	H13	C7	H15	107.711
H14	C8	H16	107.711

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

using model chemistry: B1B95/cc-pVDZ

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	-0.319
2	C	-0.051
3	H	0.020
4	H	0.019
5	C	-0.045
6	C	-0.045
7	C	0.137
8	C	0.137
9	H	0.016
10	H	0.016
11	H	0.029
12	H	0.029
13	H	0.005
14	H	0.005
15	H	0.023
16	H	0.023

	x	y	z	Total
	0.866	0.973	0.000	1.303
CHELPG
AIM
ESP

	x	y	z
x	7.785	0.043	0.000
y	0.043	8.385	0.000
z	0.000	0.000	9.328

<r²>	151.289
(<r²>)^1/2	12.300

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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