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	hartrees
Energy at 0K	-270.256947
Energy at 298.15K	-270.266710
Nuclear repulsion energy	240.069340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3128	3095	31.84
2	A	3106	3074	4.18
3	A	3042	3010	39.35
4	A	3022	2990	42.70
5	A	2983	2952	50.23
6	A	2970	2939	12.22
7	A	2939	2908	57.74
8	A	2932	2901	35.16
9	A	1662	1644	70.89
10	A	1464	1449	3.94
11	A	1450	1435	4.66
12	A	1439	1424	3.26
13	A	1388	1373	2.06
14	A	1356	1342	2.71
15	A	1331	1317	1.76
16	A	1311	1297	4.04
17	A	1271	1258	2.92
18	A	1236	1223	71.72
19	A	1221	1209	14.51
20	A	1180	1168	4.83
21	A	1073	1062	4.34
22	A	1062	1051	74.03
23	A	1040	1029	11.22
24	A	1010	999	2.83
25	A	926	916	7.87
26	A	887	878	19.35
27	A	885	876	4.31
28	A	862	853	1.39
29	A	829	820	6.51
30	A	739	731	2.64
31	A	711	704	30.27
32	A	497	492	5.89
33	A	481	476	1.71
34	A	436	432	15.31
35	A	274	271	0.56
36	A	179	177	2.69

Atom	x (Å)	y (Å)	z (Å)
H1	1.639	1.870	-0.205
C2	0.878	1.095	-0.083
H3	-0.752	2.401	0.094
C4	-0.434	1.356	0.066
H5	-2.322	0.502	-0.523
H6	-1.881	0.157	1.146
C7	-1.463	0.256	0.125
H8	-0.725	-1.082	-1.422
H9	-1.445	-1.935	-0.042
C10	-0.825	-1.068	-0.324
H11	1.065	-2.137	-0.013
H12	0.494	-1.192	1.398
C13	0.563	-1.208	0.294
O14	1.452	-0.147	-0.113

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0932	2.4672	2.1527	4.2024	4.1414	3.5120	3.9733	4.9007	3.8365	4.0524	3.6416	3.2989	2.0281
C2	1.0932		2.0955	1.3452	3.2836	3.1624	2.4949	3.0173	3.8181	2.7635	3.2382	2.7522	2.3551	1.3688
H3	2.4672	2.0955		1.0928	2.5395	2.7230	2.2592	3.7986	4.3925	3.4943	4.8889	4.0205	3.8462	3.3747
C4	2.1527	1.3452	1.0928		2.1543	2.1673	1.5069	2.8712	3.4440	2.4857	3.8012	3.0213	2.7602	2.4175
H5	4.2024	3.2836	2.5395	2.1543		1.7604	1.1044	2.4225	2.6342	2.1783	4.3241	3.8074	3.4522	3.8509
H6	4.1414	3.1624	2.7230	2.1673	1.7604		1.1070	3.0769	2.4445	2.1852	3.9096	2.7438	2.9266	3.5754
C7	3.5120	2.4949	2.2592	1.5069	1.1044	1.1070		2.1753	2.1975	1.5369	3.4837	2.7476	2.5056	2.9517
H8	3.9733	3.0173	3.7986	2.8712	2.4225	3.0769	2.1753		1.7753	1.1032	2.5110	3.0752	2.1499	2.7070
H9	4.9007	3.8181	4.3925	3.4440	2.6342	2.4445	2.1975	1.7753		1.1025	2.5188	2.5274	2.1622	3.4048
C10	3.8365	2.7635	3.4943	2.4857	2.1783	2.1852	1.5369	1.1032	1.1025		2.1939	2.1734	1.5263	2.4651
H11	4.0524	3.2382	4.8889	3.8012	4.3241	3.9096	3.4837	2.5110	2.5188	2.1939		1.7914	1.0991	2.0293
H12	3.6416	2.7522	4.0205	3.0213	3.8074	2.7438	2.7476	3.0752	2.5274	2.1734	1.7914		1.1068	2.0719
C13	3.2989	2.3551	3.8462	2.7602	3.4522	2.9266	2.5056	2.1499	2.1622	1.5263	1.0991	1.1068		1.4423
O14	2.0281	1.3688	3.3747	2.4175	3.8509	3.5754	2.9517	2.7070	3.4048	2.4651	2.0293	2.0719	1.4423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.641	H1	C2	O14	110.426
C2	C4	H3	118.154	C2	C4	C7	121.928
C2	O14	C13	113.787	H3	C4	C7	119.847
C4	C2	O14	125.932	C4	C7	H5	110.221
C4	C7	H6	111.094	C4	C7	C10	109.497
H5	C7	H6	105.505	H5	C7	C10	110.038
H6	C7	C10	110.428	C7	C10	H8	109.882
C7	C10	H9	111.678	C7	C10	C13	109.765
H8	C10	H9	107.197	H8	C10	C13	108.622
H9	C10	C13	109.619	C10	C13	H11	112.342
C10	C13	H12	110.240	C10	C13	O14	112.241
H11	C13	H12	108.595	H11	C13	O14	105.170
H12	C13	O14	108.015

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

using model chemistry: PBEPBE/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	0.198
2	C	-0.008
3	H	0.188
4	C	-0.275
5	H	0.222
6	H	0.218
7	C	-0.426
8	H	0.229
9	H	0.216
10	C	-0.481
11	H	0.215
12	H	0.212
13	C	-0.242
14	O	-0.267

	x	y	z	Total
	-1.064	-0.620	0.241	1.255
CHELPG
AIM
ESP

	x	y	z
x	9.592	-0.245	-0.176
y	-0.245	9.315	-0.096
z	-0.176	-0.096	6.464

<r²>	142.402
(<r²>)^1/2	11.933

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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