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	hartrees
Energy at 0K	-271.787384
Energy at 298.15K	-271.800176
HF Energy	-271.787384
Nuclear repulsion energy	259.376036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2984	47.61
2	A'	3092	2967	81.58
3	A'	3079	2954	47.54
4	A'	3042	2918	12.86
5	A'	3027	2904	30.17
6	A'	2966	2846	118.54
7	A'	1542	1479	2.86
8	A'	1526	1464	2.77
9	A'	1519	1457	5.28
10	A'	1438	1380	11.62
11	A'	1397	1341	0.15
12	A'	1339	1284	3.12
13	A'	1298	1245	6.10
14	A'	1187	1139	3.58
15	A'	1054	1012	6.83
16	A'	1021	980	11.05
17	A'	890	854	19.73
18	A'	862	827	5.05
19	A'	829	795	2.56
20	A'	548	526	3.87
21	A'	425	408	1.62
22	A'	389	373	3.97
23	A'	246	236	3.49
24	A"	3108	2982	57.92
25	A"	3085	2960	37.63
26	A"	3042	2919	44.56
27	A"	2960	2840	20.13
28	A"	1526	1464	0.02
29	A"	1509	1448	0.84
30	A"	1408	1351	12.34
31	A"	1395	1339	0.76
32	A"	1367	1312	0.00
33	A"	1314	1261	8.53
34	A"	1231	1181	34.09
35	A"	1199	1151	0.02
36	A"	1116	1071	77.53
37	A"	1067	1024	15.01
38	A"	986	946	3.60
39	A"	889	853	0.84
40	A"	820	786	0.60
41	A"	452	434	0.01
42	A"	232	222	0.48

Atom	x (Å)	y (Å)	z (Å)
O1	-0.663	-1.263	0.000
C2	0.629	1.327	0.000
H3	1.703	1.090	0.000
H4	0.544	2.421	0.000
C5	-0.021	0.732	1.261
C6	-0.021	0.732	-1.261
C7	-0.021	-0.799	-1.177
C8	-0.021	-0.799	1.177
H9	0.508	1.058	2.165
H10	0.508	1.058	-2.165
H11	-1.059	1.079	1.342
H12	-1.059	1.079	-1.342
H13	1.019	-1.174	-1.216
H14	1.019	-1.174	1.216
H15	-0.570	-1.243	-2.013
H16	-0.570	-1.243	2.013

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.8947	3.3370	3.8765	2.4457	2.4457	1.4189	1.4189	3.3838	3.3838	2.7286	2.7286	2.0774	2.0774	2.0156	2.0156
C2	2.8947		1.1000	1.0967	1.5381	1.5381	2.5160	2.5160	2.1854	2.1854	2.1709	2.1709	2.8082	2.8082	3.4782	3.4782
H3	3.3370	1.1000		1.7646	2.1654	2.1654	2.8156	2.8156	2.4732	2.4732	3.0711	3.0711	2.6592	2.6592	3.8294	3.8294
H4	3.8765	1.0967	1.7646		2.1817	2.1817	3.4746	3.4746	2.5586	2.5586	2.4843	2.4843	3.8241	3.8241	4.3263	4.3263
C5	2.4457	1.5381	2.1654	2.1817		2.5211	2.8788	1.5335	1.0979	3.4819	1.0978	2.8238	3.2933	2.1713	3.8627	2.1837
C6	2.4457	1.5381	2.1654	2.1817	2.5211		1.5335	2.8788	3.4819	1.0979	2.8238	1.0978	2.1713	3.2933	2.1837	3.8627
C7	1.4189	2.5160	2.8156	3.4746	2.8788	1.5335		2.3545	3.8605	2.1695	3.3098	2.1526	1.1059	2.6361	1.0944	3.2678
C8	1.4189	2.5160	2.8156	3.4746	1.5335	2.8788	2.3545		2.1695	3.8605	2.1526	3.3098	2.6361	1.1059	3.2678	1.0944
H9	3.3838	2.1854	2.4732	2.5586	1.0979	3.4819	3.8605	2.1695		4.3308	1.7706	3.8422	4.0836	2.4786	4.8909	2.5460
H10	3.3838	2.1854	2.4732	2.5586	3.4819	1.0979	2.1695	3.8605	4.3308		3.8422	1.7706	2.4786	4.0836	2.5460	4.8909
H11	2.7286	2.1709	3.0711	2.4843	1.0978	2.8238	3.3098	2.1526	1.7706	3.8422		2.6847	3.9924	3.0675	4.1100	2.4660
H12	2.7286	2.1709	3.0711	2.4843	2.8238	1.0978	2.1526	3.3098	3.8422	1.7706	2.6847		3.0675	3.9924	2.4660	4.1100
H13	2.0774	2.8082	2.6592	3.8241	3.2933	2.1713	1.1059	2.6361	4.0836	2.4786	3.9924	3.0675		2.4320	1.7793	3.5999
H14	2.0774	2.8082	2.6592	3.8241	2.1713	3.2933	2.6361	1.1059	2.4786	4.0836	3.0675	3.9924	2.4320		3.5999	1.7793
H15	2.0156	3.4782	3.8294	4.3263	3.8627	2.1837	1.0944	3.2678	4.8909	2.5460	4.1100	2.4660	1.7793	3.5999		4.0267
H16	2.0156	3.4782	3.8294	4.3263	2.1837	3.8627	3.2678	1.0944	2.5460	4.8909	2.4660	4.1100	3.5999	1.7793	4.0267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	111.809	O1	C7	H13	110.114
O1	C7	H15	105.917	O1	C8	C5	111.809
O1	C8	H14	110.114	O1	C8	H16	105.917
C2	C5	C8	109.999	C2	C5	H9	110.902
C2	C5	H11	109.767	C2	C6	C7	109.999
C2	C6	H10	110.902	C2	C6	H12	109.767
H3	C2	H4	106.894	H3	C2	C5	109.210
H3	C2	C6	109.210	H4	C2	C5	110.684
H4	C2	C6	110.684	C5	C2	C6	110.084
C5	C8	H14	109.641	C5	C8	H16	111.305
C6	C7	H13	109.641	C6	C7	H15	111.305
C7	O1	C8	112.131	C7	C6	H10	109.970
C7	C6	H12	108.651	C8	C5	H9	109.970
C8	C5	H11	108.651	H9	C5	H11	107.491
H10	C6	H12	107.491	H13	C7	H15	107.933
H14	C8	H16	107.933

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

using model chemistry: TPSSh/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	-0.469
2	C	-0.306
3	H	0.148
4	H	0.157
5	C	-0.309
6	C	-0.309
7	C	-0.061
8	C	-0.061
9	H	0.150
10	H	0.150
11	H	0.161
12	H	0.161
13	H	0.131
14	H	0.131
15	H	0.163
16	H	0.163

	x	y	z	Total
	0.964	1.037	0.000	1.416
CHELPG
AIM
ESP

	x	y	z
x	7.459	0.091	0.000
y	0.091	7.989	0.000
z	0.000	0.000	8.955

<r²>	152.734
(<r²>)^1/2	12.359

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

using model chemistry: TPSSh/6-31G*

States and conformations

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