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	hartrees
Energy at 0K	-270.444902
Energy at 298.15K	-270.454814
Nuclear repulsion energy	241.316465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3228	3088	28.70
2	A	3206	3067	3.10
3	A	3132	2996	38.60
4	A	3116	2981	37.23
5	A	3074	2941	43.27
6	A	3062	2930	10.03
7	A	3033	2901	51.05
8	A	3024	2893	36.40
9	A	1740	1665	74.90
10	A	1528	1462	1.83
11	A	1513	1447	2.63
12	A	1500	1435	2.32
13	A	1448	1385	3.63
14	A	1414	1352	5.50
15	A	1387	1327	1.70
16	A	1363	1304	4.62
17	A	1314	1257	3.61
18	A	1295	1238	100.12
19	A	1267	1212	5.62
20	A	1220	1168	3.66
21	A	1118	1070	56.70
22	A	1112	1064	17.44
23	A	1080	1033	9.08
24	A	1045	1000	2.39
25	A	961	919	11.15
26	A	945	904	0.40
27	A	922	882	21.29
28	A	895	857	1.04
29	A	861	824	3.80
30	A	768	735	7.17
31	A	745	713	19.14
32	A	510	488	5.74
33	A	495	473	2.13
34	A	447	428	15.33
35	A	281	269	0.66
36	A	184	176	3.25

Atom	x (Å)	y (Å)	z (Å)
H1	1.628	1.864	-0.197
C2	0.873	1.092	-0.082
H3	-0.750	2.389	0.094
C4	-0.432	1.350	0.063
H5	-2.312	0.496	-0.521
H6	-1.869	0.156	1.142
C7	-1.458	0.253	0.125
H8	-0.723	-1.083	-1.414
H9	-1.434	-1.928	-0.033
C10	-0.820	-1.066	-0.321
H11	1.065	-2.124	-0.014
H12	0.498	-1.189	1.390
C13	0.567	-1.200	0.292
O14	1.439	-0.145	-0.114

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	H12	C13	O14
H1		1.0865	2.4519	2.1387	4.1834	4.1160	3.4959	3.9621	4.8768	3.8207	4.0319	3.6216	3.2791	2.0198
C2	1.0865		2.0845	1.3379	3.2697	3.1452	2.4855	3.0085	3.8001	2.7532	3.2219	2.7399	2.3416	1.3601
H3	2.4519	2.0845		1.0862	2.5300	2.7085	2.2498	3.7849	4.3722	3.4804	4.8648	4.0042	3.8274	3.3540
C4	2.1387	1.3379	1.0862		2.1463	2.1578	1.5034	2.8615	3.4294	2.4776	3.7837	3.0120	2.7483	2.4011
H5	4.1834	3.2697	2.5300	2.1463		1.7539	1.0984	2.4111	2.6241	2.1694	4.3040	3.7933	3.4391	3.8266
H6	4.1160	3.1452	2.7085	2.1578	1.7539		1.1008	3.0624	2.4315	2.1759	3.8918	2.7342	2.9151	3.5512
C7	3.4959	2.4855	2.2498	1.5034	1.0984	1.1008		2.1664	2.1871	1.5320	3.4692	2.7396	2.4981	2.9334
H8	3.9621	3.0085	3.7849	2.8615	2.4111	3.0624	2.1664		1.7678	1.0970	2.4979	3.0604	2.1423	2.6914
H9	4.8768	3.8001	4.3722	3.4294	2.6241	2.4315	2.1871	1.7678		1.0964	2.5065	2.5108	2.1542	3.3819
C10	3.8207	2.7532	3.4804	2.4776	2.1694	2.1759	1.5320	1.0970	1.0964		2.1832	2.1637	1.5228	2.4482
H11	4.0319	3.2219	4.8648	3.7837	4.3040	3.8918	3.4692	2.4979	2.5065	2.1832		1.7803	1.0935	2.0165
H12	3.6216	2.7399	4.0042	3.0120	3.7933	2.7342	2.7396	3.0604	2.5108	2.1637	1.7803		1.1005	2.0586
C13	3.2791	2.3416	3.8274	2.7483	3.4391	2.9151	2.4981	2.1423	2.1542	1.5228	1.0935	1.1005		1.4272
O14	2.0198	1.3601	3.3540	2.4011	3.8266	3.5512	2.9334	2.6914	3.3819	2.4482	2.0165	2.0586	1.4272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	123.474	H1	C2	O14	110.791
C2	C4	H3	118.248	C2	C4	C7	121.929
C2	O14	C13	114.281	H3	C4	C7	119.772
C4	C2	O14	125.734	C4	C7	H5	110.194
C4	C7	H6	110.962	C4	C7	C10	109.416
H5	C7	H6	105.789	H5	C7	C10	110.034
H6	C7	C10	110.399	C7	C10	H8	109.878
C7	C10	H9	111.554	C7	C10	C13	109.720
H8	C10	H9	107.406	H8	C10	C13	108.627
H9	C10	C13	109.585	C10	C13	H11	112.077
C10	C13	H12	110.097	C10	C13	O14	112.137
H11	C13	H12	108.476	H11	C13	O14	105.489
H12	C13	O14	108.365

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.166	0.123
2	C	0.097	0.071
3	H	0.155	0.148
4	C	-0.212	-0.425
5	H	0.173	-0.010
6	H	0.171	-0.001
7	C	-0.343	0.227
8	H	0.183	0.086
9	H	0.167	0.021
10	C	-0.356	-0.185
11	H	0.176	0.020
12	H	0.165	0.018
13	C	-0.083	0.246
14	O	-0.458	-0.338

	x	y	z	Total
	-1.112	-0.527	0.271	1.260
CHELPG
AIM
ESP	-1.093	-0.512	0.292	1.242

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	140.678
(<r²>)^1/2	11.861

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

using model chemistry: B3PW91/6-31G*

States and conformations

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