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	hartrees
Energy at 0K	-270.657429
Energy at 298.15K	-270.667306
HF Energy	-270.657429
Nuclear repulsion energy	241.250515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3193	3092	25.56
2	A	3170	3069	3.13
3	A	3096	2998	36.77
4	A	3077	2979	43.25
5	A	3040	2944	46.70
6	A	3028	2932	11.34
7	A	3001	2906	50.19
8	A	2994	2899	32.65
9	A	1699	1645	77.59
10	A	1511	1463	2.41
11	A	1495	1448	2.54
12	A	1485	1438	2.01
13	A	1432	1386	3.15
14	A	1395	1351	3.03
15	A	1366	1323	1.59
16	A	1351	1309	4.01
17	A	1299	1257	2.82
18	A	1268	1228	64.36
19	A	1248	1208	23.65
20	A	1205	1167	3.33
21	A	1103	1068	4.90
22	A	1085	1051	86.13
23	A	1058	1024	9.69
24	A	1035	1002	2.73
25	A	947	917	1.54
26	A	940	910	9.37
27	A	900	871	21.44
28	A	881	853	2.16
29	A	842	815	5.80
30	A	758	734	14.43
31	A	737	714	16.08
32	A	501	485	6.72
33	A	482	467	1.77
34	A	442	428	10.95
35	A	268	260	0.48
36	A	176	170	2.58

Atom	x (Å)	y (Å)	z (Å)
H1	1.671	1.826	-0.189
C2	0.900	1.073	-0.081
H3	-0.691	2.403	0.097
C4	-0.395	1.362	0.062
H5	-2.292	0.555	-0.523
H6	-1.860	0.207	1.138
C7	-1.451	0.290	0.124
H8	-0.755	-1.073	-1.408
H9	-1.482	-1.889	-0.024
C10	-0.848	-1.049	-0.319
H11	1.010	-2.149	-0.016
H12	0.470	-1.205	1.388
C13	0.539	-1.215	0.293
O14	1.432	-0.179	-0.117

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0833	2.4479	2.1327	4.1757	4.1050	3.4940	3.9721	4.8753	3.8248	4.0330	3.6214	3.2806	2.0207
C2	1.0833		2.0817	1.3353	3.2644	3.1393	2.4870	3.0174	3.8009	2.7595	3.2237	2.7439	2.3461	1.3605
H3	2.4479	2.0817		1.0829	2.5233	2.6969	2.2465	3.7889	4.3658	3.4811	4.8604	4.0037	3.8268	3.3498
C4	2.1327	1.3353	1.0829		2.1429	2.1534	1.5062	2.8671	3.4284	2.4827	3.7822	3.0158	2.7512	2.3974
H5	4.1757	3.2644	2.5233	2.1429		1.7514	1.0939	2.4078	2.6221	2.1682	4.2976	3.7918	3.4375	3.8179
H6	4.1050	3.1393	2.6969	2.1534	1.7514		1.0962	3.0572	2.4262	2.1746	3.8886	2.7361	2.9149	3.5447
C7	3.4940	2.4870	2.2465	1.5062	1.0939	1.0962		2.1660	2.1835	1.5343	3.4674	2.7425	2.5012	2.9315
H8	3.9721	3.0174	3.7889	2.8671	2.4078	3.0572	2.1660		1.7638	1.0932	2.4916	3.0556	2.1422	2.6927
H9	4.8753	3.8009	4.3658	3.4284	2.6221	2.4262	2.1835	1.7638		1.0928	2.5055	2.5043	2.1540	3.3800
C10	3.8248	2.7595	3.4811	2.4827	2.1682	2.1746	1.5343	1.0932	1.0928		2.1797	2.1623	1.5253	2.4489
H11	4.0330	3.2237	4.8604	3.7822	4.2976	3.8886	3.4674	2.4916	2.5055	2.1797		1.7761	1.0900	2.0168
H12	3.6214	2.7439	4.0037	3.0158	3.7918	2.7361	2.7425	3.0556	2.5043	2.1623	1.7761		1.0974	2.0596
C13	3.2806	2.3461	3.8268	2.7512	3.4375	2.9149	2.5012	2.1422	2.1540	1.5253	1.0900	1.0974		1.4278
O14	2.0207	1.3605	3.3498	2.3974	3.8179	3.5447	2.9315	2.6927	3.3800	2.4489	2.0168	2.0596	1.4278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.388	H1	C2	O14	111.044
C2	C4	H3	118.452	C2	C4	C7	122.033
C2	O14	C13	114.553	H3	C4	C7	119.477
C4	C2	O14	125.568	C4	C7	H5	109.992
C4	C7	H6	110.686	C4	C7	C10	109.480
H5	C7	H6	106.192	H5	C7	C10	110.040
H6	C7	C10	110.408	C7	C10	H8	109.916
C7	C10	H9	111.327	C7	C10	C13	109.672
H8	C10	H9	107.581	H8	C10	C13	108.666
H9	C10	C13	109.618	C10	C13	H11	111.833
C10	C13	H12	109.998	C10	C13	O14	112.005
H11	C13	H12	108.576	H11	C13	O14	105.669
H12	C13	O14	108.590

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

using model chemistry: TPSSh/cc-pVTZ

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	0.107
2	C	0.017
3	H	0.101
4	C	-0.232
5	H	0.064
6	H	0.064
7	C	-0.063
8	H	0.068
9	H	0.057
10	C	-0.126
11	H	0.070
12	H	0.045
13	C	0.070
14	O	-0.243

	x	y	z	Total
	-1.111	-0.610	0.253	1.292
CHELPG
AIM
ESP

	x	y	z
x	9.883	-0.216	-0.152
y	-0.216	9.582	-0.076
z	-0.152	-0.076	6.875

<r²>	141.090
(<r²>)^1/2	11.878

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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