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	hartrees
Energy at 0K	-270.212430
Energy at 298.15K	-270.222198
Nuclear repulsion energy	239.557358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3120	21.99
2	A	3117	3099	2.62
3	A	3040	3022	32.07
4	A	3031	3014	31.88
5	A	2988	2971	39.48
6	A	2974	2957	9.57
7	A	2936	2919	48.00
8	A	2929	2912	39.79
9	A	1670	1660	71.90
10	A	1422	1414	3.17
11	A	1408	1400	4.59
12	A	1394	1386	1.40
13	A	1370	1362	3.56
14	A	1338	1331	5.02
15	A	1317	1309	1.89
16	A	1290	1282	4.33
17	A	1249	1241	1.91
18	A	1225	1217	81.38
19	A	1209	1202	6.47
20	A	1157	1151	4.54
21	A	1063	1057	26.67
22	A	1056	1050	41.38
23	A	1043	1037	7.36
24	A	1004	998	2.78
25	A	932	927	6.35
26	A	893	887	1.96
27	A	891	886	19.59
28	A	851	846	0.99
29	A	833	828	6.64
30	A	735	731	2.34
31	A	712	708	21.57
32	A	495	492	4.48
33	A	480	477	1.53
34	A	435	432	12.85
35	A	277	275	0.48
36	A	180	179	2.15

Atom	x (Å)	y (Å)	z (Å)
H1	1.626	1.894	-0.206
C2	0.869	1.104	-0.083
H3	-0.780	2.402	0.093
C4	-0.451	1.353	0.066
H5	-2.337	0.479	-0.526
H6	-1.886	0.137	1.154
C7	-1.468	0.241	0.126
H8	-0.713	-1.088	-1.431
H9	-1.428	-1.956	-0.040
C10	-0.815	-1.076	-0.325
H11	1.088	-2.133	-0.015
H12	0.504	-1.192	1.406
C13	0.576	-1.202	0.293
O14	1.456	-0.134	-0.112

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.1005	2.4766	2.1628	4.2197	4.1554	3.5229	3.9828	4.9161	3.8456	4.0670	3.6576	3.3063	2.0366
C2	1.1005		2.1058	1.3515	3.2963	3.1712	2.5000	3.0210	3.8261	2.7651	3.2452	2.7607	2.3543	1.3701
H3	2.4766	2.1058		1.0995	2.5503	2.7346	2.2678	3.8089	4.4073	3.5025	4.9057	4.0352	3.8551	3.3867
C4	2.1628	1.3515	1.0995		2.1612	2.1732	1.5081	2.8755	3.4515	2.4866	3.8116	3.0303	2.7626	2.4245
H5	4.2197	3.2963	2.5503	2.1612		1.7720	1.1117	2.4319	2.6440	2.1848	4.3378	3.8198	3.4612	3.8646
H6	4.1554	3.1712	2.7346	2.1732	1.7720		1.1147	3.0916	2.4526	2.1917	3.9201	2.7457	2.9315	3.5841
C7	3.5229	2.5000	2.2678	1.5081	1.1117	1.1147		2.1818	2.2034	1.5371	3.4915	2.7529	2.5073	2.9576
H8	3.9828	3.0210	3.8089	2.8755	2.4319	3.0916	2.1818		1.7881	1.1109	2.5180	3.0888	2.1558	2.7126
H9	4.9161	3.8261	4.4073	3.4515	2.6440	2.4526	2.2034	1.7881		1.1094	2.5223	2.5309	2.1667	3.4120
C10	3.8456	2.7651	3.5025	2.4866	2.1848	2.1917	1.5371	1.1109	1.1094		2.1994	2.1793	1.5275	2.4682
H11	4.0670	3.2452	4.9057	3.8116	4.3378	3.9201	3.4915	2.5180	2.5223	2.1994		1.8027	1.1070	2.0353
H12	3.6576	2.7607	4.0352	3.0303	3.8198	2.7457	2.7529	3.0888	2.5309	2.1793	1.8027		1.1155	2.0811
C13	3.3063	2.3543	3.8551	2.7626	3.4612	2.9315	2.5073	2.1558	2.1667	1.5275	1.1070	1.1155		1.4419
O14	2.0366	1.3701	3.3867	2.4245	3.8646	3.5841	2.9576	2.7126	3.4120	2.4682	2.0353	2.0811	1.4419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.465	H1	C2	O14	110.573
C2	C4	H3	118.084	C2	C4	C7	121.818
C2	O14	C13	113.676	H3	C4	C7	120.031
C4	C2	O14	125.961	C4	C7	H5	110.247
C4	C7	H6	111.014	C4	C7	C10	109.480
H5	C7	H6	105.475	H5	C7	C10	110.102
H6	C7	C10	110.467	C7	C10	H8	109.921
C7	C10	H9	111.706	C7	C10	C13	109.801
H8	C10	H9	107.286	H8	C10	C13	108.563
H9	C10	C13	109.484	C10	C13	H11	112.212
C10	C13	H12	110.114	C10	C13	O14	112.411
H11	C13	H12	108.407	H11	C13	O14	105.215
H12	C13	O14	108.256

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.002
2	C	0.124
3	H	-0.014
4	C	-0.126
5	H	0.030
6	H	0.035
7	C	0.007
8	H	0.039
9	H	0.019
10	C	-0.067
11	H	0.028
12	H	0.030
13	C	0.118
14	O	-0.224

	x	y	z	Total
	-0.953	-0.666	0.217	1.183
CHELPG
AIM
ESP

	x	y	z
x	9.542	-0.223	-0.191
y	-0.223	9.339	-0.122
z	-0.191	-0.122	6.251

<r²>	142.727
(<r²>)^1/2	11.947

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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