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	hartrees
Energy at 0K	-270.548492
Energy at 298.15K	-270.558461
Nuclear repulsion energy	242.094768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	3085	23.47
2	A	3203	3064	1.75
3	A	3134	2999	34.64
4	A	3115	2980	37.29
5	A	3076	2943	40.39
6	A	3061	2929	11.93
7	A	3031	2900	51.61
8	A	3027	2896	31.20
9	A	1733	1658	80.19
10	A	1507	1442	3.96
11	A	1490	1425	4.92
12	A	1476	1412	3.14
13	A	1436	1374	3.22
14	A	1404	1343	3.29
15	A	1378	1318	1.51
16	A	1354	1296	3.66
17	A	1311	1254	3.59
18	A	1288	1232	105.52
19	A	1263	1209	5.59
20	A	1216	1164	3.84
21	A	1115	1067	56.89
22	A	1107	1059	19.59
23	A	1079	1032	11.16
24	A	1044	999	3.39
25	A	963	922	11.10
26	A	959	917	3.34
27	A	922	883	23.76
28	A	892	853	1.41
29	A	863	826	3.98
30	A	769	736	11.90
31	A	747	715	20.04
32	A	514	491	7.33
33	A	496	475	2.00
34	A	452	432	14.44
35	A	281	269	0.58
36	A	183	175	3.06

Atom	x (Å)	y (Å)	z (Å)
H1	1.655	1.831	-0.195
C2	0.891	1.072	-0.082
H3	-0.698	2.395	0.097
C4	-0.403	1.353	0.064
H5	-2.293	0.540	-0.522
H6	-1.860	0.192	1.137
C7	-1.448	0.279	0.124
H8	-0.738	-1.065	-1.410
H9	-1.465	-1.896	-0.035
C10	-0.837	-1.048	-0.321
H11	1.020	-2.138	-0.007
H12	0.471	-1.187	1.388
C13	0.542	-1.206	0.293
O14	1.430	-0.171	-0.116

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0833	2.4367	2.1286	4.1662	4.1009	3.4844	3.9483	4.8635	3.8104	4.0246	3.6080	3.2718	2.0167
C2	1.0833		2.0756	1.3327	3.2579	3.1350	2.4787	2.9970	3.7895	2.7456	3.2133	2.7272	2.3348	1.3548
H3	2.4367	2.0756		1.0828	2.5232	2.6994	2.2451	3.7742	4.3609	3.4713	4.8489	3.9829	3.8138	3.3402
C4	2.1286	1.3327	1.0828		2.1388	2.1503	1.5001	2.8518	3.4199	2.4708	3.7714	2.9955	2.7385	2.3910
H5	4.1662	3.2579	2.5232	2.1388		1.7494	1.0945	2.4051	2.6186	2.1642	4.2914	3.7780	3.4283	3.8117
H6	4.1009	3.1350	2.6994	2.1503	1.7494		1.0971	3.0536	2.4263	2.1698	3.8771	2.7201	2.9045	3.5390
C7	3.4844	2.4787	2.2451	1.5001	1.0945	1.0971		2.1596	2.1809	1.5275	3.4576	2.7266	2.4896	2.9231
H8	3.9483	2.9970	3.7742	2.8518	2.4051	3.0536	2.1596		1.7632	1.0939	2.4918	3.0506	2.1351	2.6778
H9	4.8635	3.7895	4.3609	3.4199	2.6186	2.4263	2.1809	1.7632		1.0928	2.4974	2.5061	2.1479	3.3709
C10	3.8104	2.7456	3.4713	2.4708	2.1642	2.1698	1.5275	1.0939	1.0928		2.1762	2.1569	1.5180	2.4394
H11	4.0246	3.2133	4.8489	3.7714	4.2914	3.8771	3.4576	2.4918	2.4974	2.1762		1.7759	1.0896	2.0123
H12	3.6080	2.7272	3.9829	2.9955	3.7780	2.7201	2.7266	3.0506	2.5061	2.1569	1.7759		1.0974	2.0527
C13	3.2718	2.3348	3.8138	2.7385	3.4283	2.9045	2.4896	2.1351	2.1479	1.5180	1.0896	1.0974		1.4239
O14	2.0167	1.3548	3.3402	2.3910	3.8117	3.5390	2.9231	2.6778	3.3709	2.4394	2.0123	2.0527	1.4239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.206	H1	C2	O14	111.134
C2	C4	H3	118.101	C2	C4	C7	121.977
C2	O14	C13	114.313	H3	C4	C7	119.874
C4	C2	O14	125.659	C4	C7	H5	110.059
C4	C7	H6	110.827	C4	C7	C10	109.387
H5	C7	H6	105.923	H5	C7	C10	110.156
H6	C7	C10	110.447	C7	C10	H8	109.835
C7	C10	H9	111.593	C7	C10	C13	109.658
H8	C10	H9	107.481	H8	C10	C13	108.572
H9	C10	C13	109.631	C10	C13	H11	112.087
C10	C13	H12	110.069	C10	C13	O14	111.990
H11	C13	H12	108.585	H11	C13	O14	105.608
H12	C13	O14	108.313

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

using model chemistry: mPW1PW91/6-311G**

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	0.115
2	C	0.118
3	H	0.112
4	C	-0.271
5	H	0.137
6	H	0.136
7	C	-0.198
8	H	0.146
9	H	0.129
10	C	-0.321
11	H	0.126
12	H	0.127
13	C	-0.027
14	O	-0.329

	x	y	z	Total
	-1.136	-0.551	0.281	1.294
CHELPG
AIM
ESP

	x	y	z
x	9.282	-0.256	-0.172
y	-0.256	8.903	-0.070
z	-0.172	-0.070	6.314

<r²>	140.187
(<r²>)^1/2	11.840

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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