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	hartrees
Energy at 0K	-271.776718
Energy at 298.15K	-271.789627
Nuclear repulsion energy	260.899712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2982	36.69
2	A'	3103	2968	62.48
3	A'	3091	2958	38.09
4	A'	3050	2918	18.54
5	A'	3035	2903	25.91
6	A'	2975	2846	108.87
7	A'	1506	1441	4.03
8	A'	1492	1428	8.58
9	A'	1482	1418	8.46
10	A'	1424	1362	6.07
11	A'	1385	1325	2.16
12	A'	1337	1279	5.35
13	A'	1292	1236	5.18
14	A'	1181	1130	3.18
15	A'	1064	1018	10.69
16	A'	1031	986	9.95
17	A'	907	868	22.76
18	A'	865	827	5.50
19	A'	841	804	2.06
20	A'	561	537	4.01
21	A'	436	417	1.67
22	A'	399	381	4.10
23	A'	251	240	3.89
24	A"	3114	2979	48.24
25	A"	3097	2963	37.83
26	A"	3050	2918	29.46
27	A"	2968	2840	21.58
28	A"	1492	1428	1.69
29	A"	1472	1408	3.22
30	A"	1397	1336	5.10
31	A"	1385	1325	1.01
32	A"	1355	1296	0.16
33	A"	1309	1253	8.29
34	A"	1241	1187	48.54
35	A"	1198	1146	0.02
36	A"	1145	1095	69.93
37	A"	1076	1030	11.83
38	A"	986	943	3.21
39	A"	900	861	0.32
40	A"	820	785	0.44
41	A"	462	442	0.01
42	A"	236	226	0.40

Atom	x (Å)	y (Å)	z (Å)
O1	-0.663	-1.255	0.000
C2	0.624	1.320	0.000
H3	1.695	1.084	0.000
H4	0.543	2.410	0.000
C5	-0.020	0.726	1.251
C6	-0.020	0.726	-1.251
C7	-0.020	-0.793	-1.170
C8	-0.020	-0.793	1.170
H9	0.505	1.049	2.155
H10	0.505	1.049	-2.155
H11	-1.056	1.073	1.335
H12	-1.056	1.073	-1.335
H13	1.016	-1.168	-1.195
H14	1.016	-1.168	1.195
H15	-0.558	-1.238	-2.008
H16	-0.558	-1.238	2.008

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8787	3.3213	3.8585	2.4304	2.4304	1.4125	1.4125	3.3646	3.3646	2.7124	2.7124	2.0633	2.0633	2.0109	2.0109
C2	2.8787		1.0971	1.0931	1.5273	1.5273	2.4994	2.4994	2.1752	2.1752	2.1597	2.1597	2.7878	2.7878	3.4599	3.4599
H3	3.3213	1.0971		1.7570	2.1531	2.1531	2.7986	2.7986	2.4618	2.4618	3.0578	3.0578	2.6380	2.6380	3.8078	3.8078
H4	3.8585	1.0931	1.7570		2.1718	2.1718	3.4560	3.4560	2.5490	2.5490	2.4750	2.4750	3.8019	3.8019	4.3071	4.3071
C5	2.4304	1.5273	2.1531	2.1718		2.5027	2.8584	1.5217	1.0942	3.4618	1.0951	2.8076	3.2635	2.1602	3.8435	2.1727
C6	2.4304	1.5273	2.1531	2.1718	2.5027		1.5217	2.8584	3.4618	1.0942	2.8076	1.0951	2.1602	3.2635	2.1727	3.8435
C7	1.4125	2.4994	2.7986	3.4560	2.8584	1.5217		2.3393	3.8372	2.1543	3.2906	2.1403	1.1026	2.6094	1.0910	3.2535
C8	1.4125	2.4994	2.7986	3.4560	1.5217	2.8584	2.3393		2.1543	3.8372	2.1403	3.2906	2.6094	1.1026	3.2535	1.0910
H9	3.3646	2.1752	2.4618	2.5490	1.0942	3.4618	3.8372	2.1543		4.3101	1.7636	3.8237	4.0499	2.4692	4.8676	2.5266
H10	3.3646	2.1752	2.4618	2.5490	3.4618	1.0942	2.1543	3.8372	4.3101		3.8237	1.7636	2.4692	4.0499	2.5266	4.8676
H11	2.7124	2.1597	3.0578	2.4750	1.0951	2.8076	3.2906	2.1403	1.7636	3.8237		2.6705	3.9647	3.0551	4.0944	2.4575
H12	2.7124	2.1597	3.0578	2.4750	2.8076	1.0951	2.1403	3.2906	3.8237	1.7636	2.6705		3.0551	3.9647	2.4575	4.0944
H13	2.0633	2.7878	2.6380	3.8019	3.2635	2.1602	1.1026	2.6094	4.0499	2.4692	3.9647	3.0551		2.3908	1.7734	3.5703
H14	2.0633	2.7878	2.6380	3.8019	2.1602	3.2635	2.6094	1.1026	2.4692	4.0499	3.0551	3.9647	2.3908		3.5703	1.7734
H15	2.0109	3.4599	3.8078	4.3071	3.8435	2.1727	1.0910	3.2535	4.8676	2.5266	4.0944	2.4575	1.7734	3.5703		4.0162
H16	2.0109	3.4599	3.8078	4.3071	2.1727	3.8435	3.2535	1.0910	2.5266	4.8676	2.4575	4.0944	3.5703	1.7734	4.0162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.793	O1	C7	H13	109.630
O1	C7	H15	106.174	O1	C8	C5	111.793
O1	C8	H14	109.630	O1	C8	H16	106.174
C2	C5	C8	110.117	C2	C5	H9	111.071
C2	C5	H11	109.791	C2	C6	C7	110.117
C2	C6	H10	111.071	C2	C6	H12	109.791
H3	C2	H4	106.683	H3	C2	C5	109.153
H3	C2	C6	109.153	H4	C2	C5	110.866
H4	C2	C6	110.866	C5	C2	C6	110.037
C5	C8	H14	109.770	C5	C8	H16	111.461
C6	C7	H13	109.770	C6	C7	H15	111.461
C7	O1	C8	111.810	C7	C6	H10	109.801
C7	C6	H12	108.656	C8	C5	H9	109.801
C8	C5	H11	108.656	H9	C5	H11	107.335
H10	C6	H12	107.335	H13	C7	H15	107.881
H14	C8	H16	107.881

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

using model chemistry: mPW1PW91/6-311G**

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	-0.365
2	C	-0.278
3	H	0.125
4	H	0.133
5	C	-0.256
6	C	-0.256
7	C	-0.036
8	C	-0.036
9	H	0.125
10	H	0.125
11	H	0.131
12	H	0.131
13	H	0.104
14	H	0.104
15	H	0.124
16	H	0.124

	x	y	z	Total
	0.979	1.047	0.000	1.433
CHELPG
AIM
ESP

	x	y	z
x	7.873	0.049	0.000
y	0.049	8.490	0.000
z	0.000	0.000	9.384

<r²>	151.521
(<r²>)^1/2	12.309

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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