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	hartrees
Energy at 0K	-271.422922
Energy at 298.15K	-271.435641
Nuclear repulsion energy	258.418890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3023	3005	43.51
2	A'	3017	2999	43.93
3	A'	3007	2990	35.27
4	A'	2962	2945	17.47
5	A'	2949	2932	26.10
6	A'	2865	2848	115.28
7	A'	1422	1414	3.21
8	A'	1408	1400	6.90
9	A'	1400	1392	7.29
10	A'	1356	1349	7.72
11	A'	1323	1315	0.54
12	A'	1274	1267	3.81
13	A'	1237	1230	5.55
14	A'	1128	1122	2.58
15	A'	1022	1016	8.14
16	A'	996	990	8.35
17	A'	873	868	19.64
18	A'	832	827	4.02
19	A'	814	810	3.21
20	A'	543	540	2.78
21	A'	425	423	1.39
22	A'	393	391	3.52
23	A'	248	247	2.83
24	A"	3021	3003	39.24
25	A"	3012	2995	42.76
26	A"	2962	2945	28.53
27	A"	2858	2841	23.83
28	A"	1406	1398	1.45
29	A"	1388	1380	2.05
30	A"	1333	1325	8.94
31	A"	1324	1316	1.35
32	A"	1290	1283	0.01
33	A"	1250	1243	7.20
34	A"	1179	1173	32.97
35	A"	1142	1136	0.35
36	A"	1090	1084	64.57
37	A"	1039	1033	23.49
38	A"	947	941	2.50
39	A"	873	868	0.57
40	A"	789	784	0.57
41	A"	451	448	0.00
42	A"	231	230	0.31

Atom	x (Å)	y (Å)	z (Å)
O1	-0.674	-1.272	0.000
C2	0.628	1.330	0.000
H3	1.716	1.090	0.000
H4	0.550	2.437	0.000
C5	-0.020	0.733	1.259
C6	-0.020	0.733	-1.259
C7	-0.020	-0.797	-1.177
C8	-0.020	-0.797	1.177
H9	0.512	1.061	2.178
H10	0.512	1.061	-2.178
H11	-1.071	1.084	1.344
H12	-1.071	1.084	-1.344
H13	1.036	-1.175	-1.205
H14	1.036	-1.175	1.205
H15	-0.564	-1.251	-2.030
H16	-0.564	-1.251	2.030

	O1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16
O1		2.9095	3.3599	3.9057	2.4557	2.4557	1.4279	1.4279	3.4041	3.4041	2.7412	2.7412	2.0941	2.0941	2.0329	2.0329
C2	2.9095		1.1142	1.1099	1.5367	1.5367	2.5161	2.5161	2.1976	2.1976	2.1807	2.1807	2.8095	2.8095	3.4931	3.4931
H3	3.3599	1.1142		1.7821	2.1738	2.1738	2.8211	2.8211	2.4890	2.4890	3.0946	3.0946	2.6538	2.6538	3.8465	3.8465
H4	3.9057	1.1099	1.7821		2.1943	2.1943	3.4888	3.4888	2.5768	2.5768	2.5032	2.5032	3.8387	3.8387	4.3545	4.3545
C5	2.4557	1.5367	2.1738	2.1943		2.5178	2.8765	1.5321	1.1110	3.4930	1.1121	2.8292	3.2899	2.1809	3.8788	2.1964
C6	2.4557	1.5367	2.1738	2.1943	2.5178		1.5321	2.8765	3.4930	1.1110	2.8292	1.1121	2.1809	3.2899	2.1964	3.8788
C7	1.4279	2.5161	2.8211	3.4888	2.8765	1.5321		2.3542	3.8716	2.1760	3.3168	2.1618	1.1215	2.6327	1.1085	3.2842
C8	1.4279	2.5161	2.8211	3.4888	1.5321	2.8765	2.3542		2.1760	3.8716	2.1618	3.3168	2.6327	1.1215	3.2842	1.1085
H9	3.4041	2.1976	2.4890	2.5768	1.1110	3.4930	3.8716	2.1760		4.3557	1.7894	3.8613	4.0884	2.4937	4.9196	2.5534
H10	3.4041	2.1976	2.4890	2.5768	3.4930	1.1110	2.1760	3.8716	4.3557		3.8613	1.7894	2.4937	4.0884	2.5534	4.9196
H11	2.7412	2.1807	3.0946	2.5032	1.1121	2.8292	3.3168	2.1618	1.7894	3.8613		2.6878	4.0051	3.0925	4.1341	2.4859
H12	2.7412	2.1807	3.0946	2.5032	2.8292	1.1121	2.1618	3.3168	3.8613	1.7894	2.6878		3.0925	4.0051	2.4859	4.1341
H13	2.0941	2.8095	2.6538	3.8387	3.2899	2.1809	1.1215	2.6327	4.0884	2.4937	4.0051	3.0925		2.4099	1.8015	3.6095
H14	2.0941	2.8095	2.6538	3.8387	2.1809	3.2899	2.6327	1.1215	2.4937	4.0884	3.0925	4.0051	2.4099		3.6095	1.8015
H15	2.0329	3.4931	3.8465	4.3545	3.8788	2.1964	1.1085	3.2842	4.9196	2.5534	4.1341	2.4859	1.8015	3.6095		4.0596
H16	2.0329	3.4931	3.8465	4.3545	2.1964	3.8788	3.2842	1.1085	2.5534	4.9196	2.4859	4.1341	3.6095	1.8015	4.0596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C7	C6	112.074	O1	C7	H13	109.872
O1	C7	H15	105.855	O1	C8	C5	112.074
O1	C8	H14	109.872	O1	C8	H16	105.855
C2	C5	C8	110.149	C2	C5	H9	111.176
C2	C5	H11	109.786	C2	C6	C7	110.149
C2	C6	H10	111.176	C2	C6	H12	109.786
H3	C2	H4	106.503	H3	C2	C5	109.135
H3	C2	C6	109.135	H4	C2	C5	110.984
H4	C2	C6	110.984	C5	C2	C6	110.007
C5	C8	H14	109.575	C5	C8	H16	111.557
C6	C7	H13	109.575	C6	C7	H15	111.557
C7	O1	C8	111.045	C7	C6	H10	109.803
C7	C6	H12	108.647	C8	C5	H9	109.803
C8	C5	H11	108.647	H9	C5	H11	107.203
H10	C6	H12	107.203	H13	C7	H15	107.767
H14	C8	H16	107.767

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

using model chemistry: PBEPBE/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	-0.275
2	C	-0.046
3	H	0.019
4	H	0.017
5	C	-0.039
6	C	-0.039
7	C	0.116
8	C	0.116
9	H	0.013
10	H	0.013
11	H	0.027
12	H	0.027
13	H	0.006
14	H	0.006
15	H	0.020
16	H	0.020

	x	y	z	Total
	0.785	0.934	0.000	1.220
CHELPG
AIM
ESP

	x	y	z
x	8.094	0.057	0.000
y	0.057	8.765	0.000
z	0.000	0.000	9.798

<r²>	153.992
(<r²>)^1/2	12.409