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	hartrees
Energy at 0K	-270.544369
Energy at 298.15K	-270.554268
Nuclear repulsion energy	240.608528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3083	30.30
2	A	3194	3060	3.91
3	A	3119	2988	41.35
4	A	3099	2968	42.86
5	A	3060	2932	46.48
6	A	3048	2920	12.65
7	A	3022	2895	52.29
8	A	3011	2884	36.33
9	A	1730	1658	71.21
10	A	1533	1469	1.06
11	A	1519	1455	1.52
12	A	1508	1444	1.83
13	A	1449	1388	3.83
14	A	1416	1356	6.85
15	A	1388	1330	1.84
16	A	1368	1311	4.46
17	A	1313	1258	3.74
18	A	1287	1233	84.23
19	A	1265	1212	11.60
20	A	1222	1171	3.40
21	A	1117	1070	4.49
22	A	1107	1060	81.88
23	A	1070	1025	8.05
24	A	1045	1001	1.98
25	A	949	909	9.24
26	A	943	904	1.90
27	A	910	871	18.93
28	A	896	859	2.77
29	A	850	814	4.73
30	A	768	736	6.02
31	A	745	713	16.94
32	A	511	490	4.74
33	A	496	475	2.05
34	A	446	427	14.57
35	A	281	270	0.62
36	A	182	175	3.18

Atom	x (Å)	y (Å)	z (Å)
H1	1.649	1.854	-0.192
C2	0.885	1.090	-0.080
H3	-0.727	2.401	0.094
C4	-0.418	1.360	0.062
H5	-2.309	0.520	-0.524
H6	-1.873	0.180	1.140
C7	-1.458	0.270	0.124
H8	-0.743	-1.088	-1.411
H9	-1.458	-1.916	-0.023
C10	-0.835	-1.064	-0.318
H11	1.047	-2.139	-0.023
H12	0.494	-1.207	1.389
C13	0.558	-1.213	0.291
O14	1.440	-0.158	-0.115

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0861	2.4551	2.1399	4.1895	4.1208	3.5017	3.9826	4.8881	3.8337	4.0412	3.6338	3.2905	2.0238
C2	1.0861		2.0852	1.3381	3.2744	3.1502	2.4908	3.0273	3.8117	2.7663	3.2333	2.7548	2.3553	1.3661
H3	2.4551	2.0852		1.0860	2.5338	2.7090	2.2526	3.7995	4.3799	3.4907	4.8756	4.0231	3.8405	3.3598
C4	2.1399	1.3381	1.0860		2.1509	2.1617	1.5083	2.8760	3.4388	2.4891	3.7945	3.0303	2.7615	2.4059
H5	4.1895	3.2744	2.5338	2.1509		1.7537	1.0984	2.4132	2.6289	2.1733	4.3110	3.8076	3.4477	3.8317
H6	4.1208	3.1502	2.7090	2.1617	1.7537		1.1009	3.0650	2.4329	2.1800	3.9064	2.7545	2.9279	3.5592
C7	3.5017	2.4908	2.2526	1.5083	1.0984	1.1009		2.1712	2.1914	1.5377	3.4791	2.7554	2.5086	2.9397
H8	3.9826	3.0273	3.7995	2.8760	2.4132	3.0650	2.1712		1.7679	1.0969	2.4976	3.0638	2.1462	2.7040
H9	4.8881	3.8117	4.3799	3.4388	2.6289	2.4329	2.1914	1.7679		1.0965	2.5151	2.5109	2.1581	3.3911
C10	3.8337	2.7663	3.4907	2.4891	2.1733	2.1800	1.5377	1.0969	1.0965		2.1877	2.1684	1.5278	2.4573
H11	4.0412	3.2333	4.8756	3.7945	4.3110	3.9064	3.4791	2.4976	2.5151	2.1877		1.7803	1.0933	2.0218
H12	3.6338	2.7548	4.0231	3.0303	3.8076	2.7545	2.7554	3.0638	2.5109	2.1684	1.7803		1.1003	2.0642
C13	3.2905	2.3553	3.8405	2.7615	3.4477	2.9279	2.5086	2.1462	2.1581	1.5278	1.0933	1.1003		1.4339
O14	2.0238	1.3661	3.3598	2.4059	3.8317	3.5592	2.9397	2.7040	3.3911	2.4573	2.0218	2.0642	1.4339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.613	H1	C2	O14	110.719
C2	C4	H3	118.317	C2	C4	C7	121.998
C2	O14	C13	114.502	H3	C4	C7	119.639
C4	C2	O14	125.667	C4	C7	H5	110.216
C4	C7	H6	110.924	C4	C7	C10	109.605
H5	C7	H6	105.761	H5	C7	C10	109.946
H6	C7	C10	110.332	C7	C10	H8	109.872
C7	C10	H9	111.495	C7	C10	C13	109.841
H8	C10	H9	107.416	H8	C10	C13	108.600
H9	C10	C13	109.543	C10	C13	H11	112.096
C10	C13	H12	110.132	C10	C13	O14	112.094
H11	C13	H12	108.500	H11	C13	O14	105.462
H12	C13	O14	108.356

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

using model chemistry: B3LYPultrafine/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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Number	Element	Mulliken
1	H	0.137
2	C	0.117
3	H	0.124
4	C	-0.172
5	H	0.145
6	H	0.144
7	C	-0.289
8	H	0.154
9	H	0.138
10	C	-0.295
11	H	0.149
12	H	0.140
13	C	-0.033
14	O	-0.459

	x	y	z	Total
	-1.117	-0.497	0.273	1.252
CHELPG
AIM
ESP

	x	y	z
x	8.825	-0.262	-0.227
y	-0.262	8.518	-0.106
z	-0.227	-0.106	5.685

<r²>	141.619
(<r²>)^1/2	11.900

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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