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	hartrees
Energy at 0K	-268.845091
Energy at 298.15K	-268.839142
HF Energy	-267.638369
Nuclear repulsion energy	224.623156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3405	3405	21.64	165.82	0.14	0.24
2	A	3381	3381	10.42	54.89	0.60	0.75
3	A	3371	3371	22.70	121.98	0.25	0.39
4	A	3347	3347	7.00	71.73	0.75	0.86
5	A	3276	3276	41.84	106.59	0.44	0.61
6	A	3150	3150	96.94	130.29	0.26	0.41
7	A	1875	1875	38.11	9.37	0.60	0.75
8	A	1817	1817	60.04	88.25	0.17	0.30
9	A	1648	1648	0.15	16.74	0.68	0.81
10	A	1572	1572	12.29	6.36	0.29	0.44
11	A	1550	1550	3.68	5.13	0.67	0.80
12	A	1480	1480	1.58	1.16	0.58	0.74
13	A	1396	1396	5.29	7.97	0.70	0.83
14	A	1367	1367	82.65	7.47	0.51	0.68
15	A	1282	1282	2.25	20.15	0.67	0.81
16	A	1211	1211	62.18	6.09	0.37	0.54
17	A	1168	1168	9.32	1.81	0.53	0.69
18	A	1094	1094	1.69	3.05	0.75	0.86
19	A	1066	1066	38.09	2.29	0.42	0.59
20	A	1064	1064	1.77	2.49	0.75	0.86
21	A	1040	1040	2.95	5.11	0.49	0.66
22	A	1019	1019	11.49	7.29	0.12	0.21
23	A	942	942	9.37	9.00	0.16	0.27
24	A	861	861	15.81	7.01	0.74	0.85
25	A	800	800	39.81	5.14	0.75	0.86
26	A	664	664	0.04	5.08	0.71	0.83
27	A	604	604	18.56	1.31	0.75	0.86
28	A	540	540	15.66	2.15	0.73	0.84
29	A	357	357	13.11	4.53	0.75	0.86
30	A	165	165	3.57	1.38	0.70	0.83

Atom	x (Å)	y (Å)	z (Å)
O1	-0.155	-1.319	-0.225
C2	1.075	-0.824	-0.006
C3	1.330	0.472	0.116
C4	0.215	1.414	-0.059
C5	-1.024	0.946	-0.067
C6	-1.250	-0.524	0.192
H7	1.825	-1.595	0.010
H8	2.336	0.816	0.274
H9	0.425	2.459	-0.219
H10	-1.883	1.577	-0.224
H11	-2.108	-0.901	-0.352
H12	-1.422	-0.706	1.256

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3441	2.3514	2.7623	2.4306	1.4157	2.0134	3.3187	3.8218	3.3725	2.0010	2.0435
C2	1.3441		1.3261	2.3975	2.7458	2.3522	1.0762	2.0875	3.3529	3.8160	3.2025	2.8003
C3	2.3514	1.3261		1.4702	2.4081	2.7662	2.1280	1.0750	2.2088	3.4148	3.7312	3.2034
C4	2.7623	2.3975	1.4702		1.3240	2.4414	3.4132	2.2290	1.0779	2.1105	3.2917	2.9832
C5	2.4306	2.7458	2.4081	1.3240		1.5090	3.8182	3.3798	2.1003	1.0778	2.1599	2.1529
C6	1.4157	2.3522	2.7662	2.4414	1.5090		3.2613	3.8288	3.4449	2.2335	1.0837	1.0932
H7	2.0134	1.0762	2.1280	3.4132	3.8182	3.2613		2.4786	4.2949	4.8857	4.0104	3.5902
H8	3.3187	2.0875	1.0750	2.2290	3.3798	3.8288	2.4786		2.5679	4.3160	4.8050	4.1719
H9	3.8218	3.3529	2.2088	1.0779	2.1003	3.4449	4.2949	2.5679		2.4704	4.2092	3.9496
H10	3.3725	3.8160	3.4148	2.1105	1.0778	2.2335	4.8857	4.3160	2.4704		2.4915	2.7594
H11	2.0010	3.2025	3.7312	3.2917	2.1599	1.0837	4.0104	4.8050	4.2092	2.4915		1.7589
H12	2.0435	2.8003	3.2034	2.9832	2.1529	1.0932	3.5902	4.1719	3.9496	2.7594	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.435	O1	C2	H7	112.116
O1	C6	C5	112.377	O1	C6	H11	105.602
O1	C6	H12	108.394	C2	O1	C6	116.900
C2	C3	C4	117.965	C2	C3	H8	120.417
C3	C2	H7	124.384	C3	C4	C5	118.950
C3	C4	H9	119.387	C4	C3	H8	121.501
C4	C5	C6	118.887	C4	C5	H10	122.635
C5	C4	H9	121.613	C5	C6	H11	111.784
C5	C6	H12	110.638	C6	C5	H10	118.456
H11	C6	H12	107.797

All results from a given calculation for C₅H₆O (2H-Pyran)

using model chemistry: CBS-Q

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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All results from a given calculation for C5H6O (2H-Pyran)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₅H₆O (2H-Pyran)