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	hartrees
Energy at 0K	-270.207242
Energy at 298.15K	-270.216999
Nuclear repulsion energy	239.782508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3104	25.20
2	A	3127	3084	3.36
3	A	3049	3007	33.33
4	A	3043	3002	32.72
5	A	2999	2958	39.41
6	A	2988	2947	9.44
7	A	2949	2909	52.83
8	A	2944	2904	33.79
9	A	1676	1653	68.38
10	A	1462	1442	1.92
11	A	1448	1428	2.98
12	A	1437	1417	1.66
13	A	1390	1371	2.99
14	A	1356	1338	4.45
15	A	1330	1312	2.01
16	A	1307	1289	4.69
17	A	1263	1246	2.35
18	A	1241	1224	77.76
19	A	1219	1202	8.96
20	A	1172	1156	3.95
21	A	1070	1056	17.39
22	A	1068	1053	53.09
23	A	1043	1029	8.07
24	A	1011	997	2.38
25	A	929	917	6.78
26	A	893	881	0.73
27	A	890	878	19.66
28	A	860	848	0.99
29	A	833	822	5.11
30	A	740	730	3.13
31	A	716	706	20.65
32	A	495	488	4.71
33	A	480	473	1.76
34	A	433	427	14.21
35	A	275	271	0.65
36	A	179	177	2.62

Atom	x (Å)	y (Å)	z (Å)
H1	1.628	1.884	-0.205
C2	0.872	1.102	-0.083
H3	-0.768	2.398	0.094
C4	-0.444	1.355	0.066
H5	-2.328	0.488	-0.524
H6	-1.883	0.144	1.148
C7	-1.466	0.248	0.126
H8	-0.718	-1.087	-1.424
H9	-1.433	-1.946	-0.041
C10	-0.819	-1.074	-0.325
H11	1.078	-2.134	-0.012
H12	0.499	-1.192	1.400
C13	0.572	-1.205	0.294
O14	1.455	-0.139	-0.113

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0941	2.4686	2.1552	4.2074	4.1451	3.5159	3.9773	4.9052	3.8410	4.0600	3.6492	3.3021	2.0327
C2	1.0941		2.0983	1.3485	3.2887	3.1663	2.4988	3.0199	3.8215	2.7667	3.2430	2.7577	2.3565	1.3711
H3	2.4686	2.0983		1.0931	2.5426	2.7261	2.2611	3.8014	4.3962	3.4974	4.8945	4.0252	3.8492	3.3793
C4	2.1552	1.3485	1.0931		2.1565	2.1694	1.5082	2.8733	3.4468	2.4881	3.8065	3.0258	2.7630	2.4220
H5	4.2074	3.2887	2.5426	2.1565		1.7632	1.1056	2.4251	2.6373	2.1804	4.3284	3.8098	3.4563	3.8564
H6	4.1451	3.1663	2.7261	2.1694	1.7632		1.1083	3.0801	2.4460	2.1873	3.9119	2.7429	2.9289	3.5790
C7	3.5159	2.4988	2.2611	1.5082	1.1056	1.1083		2.1778	2.1997	1.5388	3.4876	2.7493	2.5087	2.9561
H8	3.9773	3.0199	3.8014	2.8733	2.4251	3.0801	2.1778		1.7784	1.1040	2.5134	3.0773	2.1525	2.7095
H9	4.9052	3.8215	4.3962	3.4468	2.6373	2.4460	2.1997	1.7784		1.1033	2.5180	2.5245	2.1638	3.4068
C10	3.8410	2.7667	3.4974	2.4881	2.1804	2.1873	1.5388	1.1040	1.1033		2.1957	2.1743	1.5289	2.4678
H11	4.0600	3.2430	4.8945	3.8065	4.3284	3.9119	3.4876	2.5134	2.5180	2.1957		1.7934	1.1012	2.0325
H12	3.6492	2.7577	4.0252	3.0258	3.8098	2.7429	2.7493	3.0773	2.5245	2.1743	1.7934		1.1086	2.0765
C13	3.3021	2.3565	3.8492	2.7630	3.4563	2.9289	2.5087	2.1525	2.1638	1.5289	1.1012	1.1086		1.4420
O14	2.0327	1.3711	3.3793	2.4220	3.8564	3.5790	2.9561	2.7095	3.4068	2.4678	2.0325	2.0765	1.4420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.516	H1	C2	O14	110.587
C2	C4	H3	118.121	C2	C4	C7	121.921
C2	O14	C13	113.772	H3	C4	C7	119.891
C4	C2	O14	125.897	C4	C7	H5	110.233
C4	C7	H6	111.097	C4	C7	C10	109.482
H5	C7	H6	105.584	H5	C7	C10	110.003
H6	C7	C10	110.387	C7	C10	H8	109.894
C7	C10	H9	111.667	C7	C10	C13	109.728
H8	C10	H9	107.356	H8	C10	C13	108.602
H9	C10	C13	109.520	C10	C13	H11	112.177
C10	C13	H12	110.028	C10	C13	O14	112.304
H11	C13	H12	108.502	H11	C13	O14	105.320
H12	C13	O14	108.301

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

using model chemistry: PBEPBE/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	0.104
2	C	0.129
3	H	0.093
4	C	-0.143
5	H	0.122
6	H	0.123
7	C	-0.240
8	H	0.135
9	H	0.115
10	C	-0.255
11	H	0.122
12	H	0.119
13	C	-0.001
14	O	-0.422

	x	y	z	Total
	-1.054	-0.595	0.243	1.234
CHELPG
AIM
ESP

	x	y	z
x	9.167	-0.242	-0.225
y	-0.242	8.940	-0.125
z	-0.225	-0.125	5.895

<r²>	142.258
(<r²>)^1/2	11.927

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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