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	hartrees
Energy at 0K	-270.655792
Energy at 298.15K	-270.665714
HF Energy	-270.655792
Nuclear repulsion energy	241.333649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3080	21.01
2	A	3179	3060	1.75
3	A	3101	2985	34.31
4	A	3078	2963	40.12
5	A	3045	2931	42.97
6	A	3032	2919	10.96
7	A	3004	2892	49.29
8	A	2999	2887	27.37
9	A	1702	1639	79.60
10	A	1509	1452	3.00
11	A	1492	1437	3.74
12	A	1482	1426	2.32
13	A	1433	1380	3.37
14	A	1399	1347	2.80
15	A	1370	1319	1.16
16	A	1358	1307	3.86
17	A	1302	1253	3.52
18	A	1273	1225	77.43
19	A	1252	1205	15.48
20	A	1212	1167	3.00
21	A	1108	1067	4.92
22	A	1093	1052	90.98
23	A	1061	1021	9.57
24	A	1040	1001	2.75
25	A	955	919	1.18
26	A	942	906	10.42
27	A	901	867	20.24
28	A	889	856	6.09
29	A	844	812	5.40
30	A	765	736	9.21
31	A	742	714	24.02
32	A	514	495	5.05
33	A	498	479	2.05
34	A	451	434	12.55
35	A	278	267	0.47
36	A	180	174	2.71

Atom	x (Å)	y (Å)	z (Å)
H1	1.723	1.777	-0.195
C2	0.933	1.048	-0.080
H3	-0.605	2.424	0.093
C4	-0.351	1.374	0.062
H5	-2.275	0.629	-0.514
H6	-1.846	0.263	1.138
C7	-1.437	0.336	0.125
H8	-0.785	-1.043	-1.407
H9	-1.543	-1.842	-0.034
C10	-0.881	-1.022	-0.320
H11	0.939	-2.185	-0.013
H12	0.432	-1.219	1.384
C13	0.496	-1.239	0.291
O14	1.425	-0.224	-0.116

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0814	2.4336	2.1279	4.1713	4.0999	3.4882	3.9646	4.8770	3.8247	4.0435	3.6242	3.2918	2.0245
C2	1.0814		2.0714	1.3318	3.2638	3.1343	2.4834	3.0147	3.8051	2.7622	3.2339	2.7441	2.3570	1.3640
H3	2.4336	2.0714		1.0812	2.5252	2.7022	2.2483	3.7826	4.3694	3.4813	4.8626	4.0015	3.8299	3.3435
C4	2.1279	1.3318	1.0812		2.1421	2.1516	1.5043	2.8622	3.4307	2.4831	3.7866	3.0134	2.7557	2.3954
H5	4.1713	3.2638	2.5252	2.1421		1.7458	1.0933	2.4112	2.6215	2.1693	4.3014	3.7871	3.4370	3.8179
H6	4.0999	3.1343	2.7022	2.1516	1.7458		1.0954	3.0520	2.4286	2.1701	3.8836	2.7288	2.9088	3.5376
C7	3.4882	2.4834	2.2483	1.5043	1.0933	1.0954		2.1622	2.1857	1.5329	3.4675	2.7378	2.4988	2.9268
H8	3.9646	3.0147	3.7826	2.8622	2.4112	3.0520	2.1622		1.7598	1.0922	2.4944	3.0505	2.1364	2.6884
H9	4.8770	3.8051	4.3694	3.4307	2.6215	2.4286	2.1857	1.7598		1.0917	2.5054	2.5094	2.1505	3.3812
C10	3.8247	2.7622	3.4813	2.4831	2.1693	2.1701	1.5329	1.0922	1.0917		2.1819	2.1598	1.5216	2.4488
H11	4.0435	3.2339	4.8626	3.7866	4.3014	3.8836	3.4675	2.4944	2.5054	2.1819		1.7736	1.0888	2.0236
H12	3.6242	2.7441	4.0015	3.0134	3.7871	2.7288	2.7378	3.0505	2.5094	2.1598	1.7736		1.0955	2.0559
C13	3.2918	2.3570	3.8299	2.7557	3.4370	2.9088	2.4988	2.1364	2.1505	1.5216	1.0888	1.0955		1.4349
O14	2.0245	1.3640	3.3435	2.3954	3.8179	3.5376	2.9268	2.6884	3.3812	2.4488	2.0236	2.0559	1.4349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.377	H1	C2	O14	111.240
C2	C4	H3	117.909	C2	C4	C7	122.121
C2	O14	C13	114.709	H3	C4	C7	119.927
C4	C2	O14	125.379	C4	C7	H5	110.098
C4	C7	H6	110.727	C4	C7	C10	109.675
H5	C7	H6	105.813	H5	C7	C10	110.268
H6	C7	C10	110.203	C7	C10	H8	109.764
C7	C10	H9	111.667	C7	C10	C13	109.785
H8	C10	H9	107.374	H8	C10	C13	108.520
H9	C10	C13	109.653	C10	C13	H11	112.349
C10	C13	H12	110.164	C10	C13	O14	111.809
H11	C13	H12	108.579	H11	C13	O14	105.802
H12	C13	O14	107.931

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)

using model chemistry: B3LYP/Def2TZVPP

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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Number	Element	Mulliken
1	H	0.111
2	C	0.029
3	H	0.099
4	C	-0.214
5	H	0.069
6	H	0.069
7	C	-0.072
8	H	0.074
9	H	0.063
10	C	-0.128
11	H	0.094
12	H	0.071
13	C	0.029
14	O	-0.294

	x	y	z	Total
	-1.198	-0.586	0.264	1.359
CHELPG
AIM
ESP

	x	y	z
x	10.015	-0.235	-0.135
y	-0.235	9.676	-0.065
z	-0.135	-0.065	7.204

<r²>	141.449
(<r²>)^1/2	11.893

All results from a given calculation for C5H8O (2H-Pyran, 3,4-dihydro-)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₈O (2H-Pyran, 3,4-dihydro-)