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	hartrees
Energy at 0K	-270.526982
Energy at 298.15K	-270.536970
HF Energy	-270.526982
Nuclear repulsion energy	241.858339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3221	3081	24.31
2	A	3198	3059	1.97
3	A	3138	3001	36.42
4	A	3116	2981	38.94
5	A	3082	2948	37.62
6	A	3062	2929	16.46
7	A	3034	2902	43.92
8	A	3024	2892	43.63
9	A	1744	1668	81.56
10	A	1507	1441	3.65
11	A	1495	1430	5.74
12	A	1481	1417	3.02
13	A	1444	1381	2.67
14	A	1412	1351	2.77
15	A	1381	1321	1.75
16	A	1361	1301	4.41
17	A	1316	1258	2.33
18	A	1296	1240	108.68
19	A	1265	1210	7.72
20	A	1221	1168	3.02
21	A	1122	1073	69.71
22	A	1109	1061	10.96
23	A	1079	1032	11.41
24	A	1049	1003	3.05
25	A	970	927	2.10
26	A	962	920	14.91
27	A	920	880	22.27
28	A	895	856	1.43
29	A	860	823	3.52
30	A	771	737	7.90
31	A	746	713	23.72
32	A	520	497	6.57
33	A	503	481	2.32
34	A	453	433	15.82
35	A	287	275	0.57
36	A	179	171	3.15

Atom	x (Å)	y (Å)	z (Å)
H1	1.700	1.792	-0.197
C2	0.917	1.053	-0.081
H3	-0.636	2.414	0.095
C4	-0.368	1.365	0.063
H5	-2.283	0.598	-0.515
H6	-1.847	0.232	1.142
C7	-1.442	0.314	0.125
H8	-0.759	-1.044	-1.413
H9	-1.514	-1.863	-0.042
C10	-0.864	-1.030	-0.324
H11	0.969	-2.167	0.000
H12	0.439	-1.191	1.390
C13	0.512	-1.222	0.296
O14	1.426	-0.206	-0.117

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0832	2.4351	2.1283	4.1708	4.0996	3.4878	3.9458	4.8697	3.8151	4.0308	3.6065	3.2777	2.0190
C2	1.0832		2.0721	1.3303	3.2613	3.1316	2.4809	2.9967	3.7965	2.7512	3.2214	2.7254	2.3419	1.3589
H3	2.4351	2.0721		1.0831	2.5265	2.7057	2.2496	3.7744	4.3678	3.4765	4.8546	3.9783	3.8183	3.3408
C4	2.1283	1.3303	1.0831		2.1422	2.1522	1.5038	2.8519	3.4264	2.4758	3.7768	2.9908	2.7427	2.3916
H5	4.1708	3.2613	2.5265	2.1422		1.7522	1.0947	2.4136	2.6210	2.1682	4.2995	3.7741	3.4325	3.8158
H6	4.0996	3.1316	2.7057	2.1522	1.7522		1.0970	3.0559	2.4291	2.1694	3.8712	2.7043	2.8973	3.5336
C7	3.4878	2.4809	2.2496	1.5038	1.0947	1.0970		2.1627	2.1841	1.5303	3.4617	2.7212	2.4914	2.9247
H8	3.9458	2.9967	3.7744	2.8519	2.4136	3.0559	2.1627		1.7661	1.0942	2.4983	3.0519	2.1363	2.6741
H9	4.8697	3.7965	4.3678	3.4264	2.6210	2.4291	2.1841	1.7661		1.0934	2.5019	2.5139	2.1512	3.3750
C10	3.8151	2.7512	3.4765	2.4758	2.1682	2.1694	1.5303	1.0942	1.0934		2.1810	2.1592	1.5207	2.4417
H11	4.0308	3.2214	4.8546	3.7768	4.2995	3.8712	3.4617	2.4983	2.5019	2.1810		1.7792	1.0900	2.0163
H12	3.6065	2.7254	3.9783	2.9908	3.7741	2.7043	2.7212	3.0519	2.5139	2.1592	1.7792		1.0977	2.0530
C13	3.2777	2.3419	3.8183	2.7427	3.4325	2.8973	2.4914	2.1363	2.1512	1.5207	1.0900	1.0977		1.4276
O14	2.0190	1.3589	3.3408	2.3916	3.8158	3.5336	2.9247	2.6741	3.3750	2.4417	2.0163	2.0530	1.4276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.403	H1	C2	O14	111.026
C2	C4	H3	117.956	C2	C4	C7	122.053
C2	O14	C13	114.348	H3	C4	C7	119.945
C4	C2	O14	125.568	C4	C7	H5	110.060
C4	C7	H6	110.712	C4	C7	C10	109.366
H5	C7	H6	106.161	H5	C7	C10	110.271
H6	C7	C10	110.235	C7	C10	H8	109.864
C7	C10	H9	111.620	C7	C10	C13	109.488
H8	C10	H9	107.668	H8	C10	C13	108.460
H9	C10	C13	109.673	C10	C13	H11	112.266
C10	C13	H12	110.054	C10	C13	O14	111.788
H11	C13	H12	108.832	H11	C13	O14	105.647
H12	C13	O14	108.063

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

using model chemistry: wB97X-D/6-311G**

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	0.119
2	C	0.107
3	H	0.115
4	C	-0.268
5	H	0.132
6	H	0.129
7	C	-0.192
8	H	0.138
9	H	0.126
10	C	-0.304
11	H	0.125
12	H	0.119
13	C	-0.022
14	O	-0.326

	x	y	z	Total
	-1.155	-0.508	0.289	1.294
CHELPG
AIM
ESP

	x	y	z
x	9.257	-0.282	-0.179
y	-0.282	8.878	-0.063
z	-0.179	-0.063	6.330

<r²>	140.451
(<r²>)^1/2	11.851

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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