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	hartrees
Energy at 0K	-271.718635
Energy at 298.15K	-271.731551
Nuclear repulsion energy	260.725318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2979	53.51
2	A'	3124	2973	38.56
3	A'	3113	2962	34.63
4	A'	3069	2920	15.29
5	A'	3053	2905	27.00
6	A'	2991	2846	102.27
7	A'	1524	1450	3.73
8	A'	1507	1434	6.57
9	A'	1495	1422	7.42
10	A'	1439	1369	8.79
11	A'	1394	1327	0.75
12	A'	1344	1279	4.12
13	A'	1298	1235	5.81
14	A'	1187	1130	3.55
15	A'	1071	1019	9.63
16	A'	1034	984	10.40
17	A'	913	869	19.20
18	A'	870	827	5.53
19	A'	846	805	1.60
20	A'	563	536	3.80
21	A'	439	417	1.61
22	A'	404	385	4.66
23	A'	250	238	3.47
24	A"	3128	2976	36.55
25	A"	3120	2968	44.42
26	A"	3068	2920	29.02
27	A"	2985	2840	22.26
28	A"	1508	1435	0.61
29	A"	1486	1413	2.34
30	A"	1408	1340	10.05
31	A"	1395	1328	0.72
32	A"	1361	1295	0.01
33	A"	1315	1251	9.48
34	A"	1250	1190	53.84
35	A"	1203	1145	0.01
36	A"	1158	1102	65.87
37	A"	1079	1026	8.34
38	A"	992	944	3.20
39	A"	904	860	0.47
40	A"	828	787	0.26
41	A"	466	443	0.01
42	A"	243	231	0.51

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	1.421	0.000
C2	0.065	-1.460	0.000
H3	-0.994	-1.751	0.000
H4	0.646	-2.387	0.000
C5	0.358	-0.633	1.252
C6	0.358	-0.633	-1.252
C7	-0.353	0.711	-1.169
C8	-0.353	0.711	1.169
H9	0.047	-1.164	2.158
H10	0.047	-1.164	-2.158
H11	1.436	-0.454	1.334
H12	1.436	-0.454	-1.334
H13	-1.446	0.557	-1.198
H14	-1.446	0.557	1.198
H15	-0.086	1.356	-2.010
H16	-0.086	1.356	2.010

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8810	3.3236	3.8622	2.4315	2.4315	1.4124	1.4124	3.3671	3.3671	2.7117	2.7117	2.0671	2.0671	2.0129	2.0129
C2	2.8810		1.0981	1.0943	1.5287	1.5287	2.5013	2.5013	2.1778	2.1778	2.1611	2.1611	2.7904	2.7904	3.4631	3.4631
H3	3.3236	1.0981		1.7585	2.1552	2.1552	2.8002	2.8002	2.4661	2.4661	3.0603	3.0603	2.6396	2.6396	3.8105	3.8105
H4	3.8622	1.0943	1.7585		2.1743	2.1743	3.4595	3.4595	2.5516	2.5516	2.4783	2.4783	3.8052	3.8052	4.3116	4.3116
C5	2.4315	1.5287	2.1552	2.1743		2.5039	2.8594	1.5234	1.0952	3.4647	1.0959	2.8069	3.2672	2.1618	3.8464	2.1746
C6	2.4315	1.5287	2.1552	2.1743	2.5039		1.5234	2.8594	3.4647	1.0952	2.8069	1.0959	2.1618	3.2672	2.1746	3.8464
C7	1.4124	2.5013	2.8002	3.4595	2.8594	1.5234		2.3386	3.8400	2.1574	3.2900	2.1418	1.1038	2.6122	1.0928	3.2551
C8	1.4124	2.5013	2.8002	3.4595	1.5234	2.8594	2.3386		2.1574	3.8400	2.1418	3.2900	2.6122	1.1038	3.2551	1.0928
H9	3.3671	2.1778	2.4661	2.5516	1.0952	3.4647	3.8400	2.1574		4.3151	1.7649	3.8241	4.0561	2.4716	4.8722	2.5281
H10	3.3671	2.1778	2.4661	2.5516	3.4647	1.0952	2.1574	3.8400	4.3151		3.8241	1.7649	2.4716	4.0561	2.5281	4.8722
H11	2.7117	2.1611	3.0603	2.4783	1.0959	2.8069	3.2900	2.1418	1.7649	3.8241		2.6670	3.9672	3.0571	4.0953	2.4597
H12	2.7117	2.1611	3.0603	2.4783	2.8069	1.0959	2.1418	3.2900	3.8241	1.7649	2.6670		3.0571	3.9672	2.4597	4.0953
H13	2.0671	2.7904	2.6396	3.8052	3.2672	2.1618	1.1038	2.6122	4.0561	2.4716	3.9672	3.0571		2.3968	1.7741	3.5753
H14	2.0671	2.7904	2.6396	3.8052	2.1618	3.2672	2.6122	1.1038	2.4716	4.0561	3.0571	3.9672	2.3968		3.5753	1.7741
H15	2.0129	3.4631	3.8105	4.3116	3.8464	2.1746	1.0928	3.2551	4.8722	2.5281	4.0953	2.4597	1.7741	3.5753		4.0200
H16	2.0129	3.4631	3.8105	4.3116	2.1746	3.8464	3.2551	1.0928	2.5281	4.8722	2.4597	4.0953	3.5753	1.7741	4.0200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.780	O1	C7	H13	109.868
O1	C7	H15	106.225	O1	C8	C5	111.780
O1	C8	H14	109.868	O1	C8	H16	106.225
C2	C5	C8	110.083	C2	C5	H9	111.124
C2	C5	H11	109.758	C2	C6	C7	110.083
C2	C6	H10	111.124	C2	C6	H12	109.758
H3	C2	H4	106.665	H3	C2	C5	109.167
H3	C2	C6	109.167	H4	C2	C5	110.898
H4	C2	C6	110.898	C5	C2	C6	109.963
C5	C8	H14	109.711	C5	C8	H16	111.389
C6	C7	H13	109.711	C6	C7	H15	111.389
C7	O1	C8	111.760	C7	C6	H10	109.873
C7	C6	H12	108.610	C8	C5	H9	109.873
C8	C5	H11	108.610	H9	C5	H11	107.319
H10	C6	H12	107.319	H13	C7	H15	107.739
H14	C8	H16	107.739

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

using model chemistry: mPW1PW91/6-31G**

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	-0.487
2	C	-0.257
3	H	0.123
4	H	0.130
5	C	-0.259
6	C	-0.259
7	C	0.009
8	C	0.009
9	H	0.124
10	H	0.124
11	H	0.136
12	H	0.136
13	H	0.103
14	H	0.103
15	H	0.132
16	H	0.132

	x	y	z	Total
	-0.358	-1.378	0.000	1.424
CHELPG
AIM
ESP

<r²>	151.388
(<r²>)^1/2	12.304

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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