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	hartrees
Energy at 0K	-269.066134
Energy at 298.15K	-269.075138
Nuclear repulsion energy	234.945773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3156	2.91
2	A	3148	3038	10.86
3	A	3135	3025	38.41
4	A	3101	2992	12.52
5	A	3086	2978	46.14
6	A	3077	2969	12.06
7	A	3056	2949	17.07
8	A	3050	2943	38.19
9	A	1730	1669	39.89
10	A	1573	1518	0.04
11	A	1554	1499	8.07
12	A	1549	1494	2.67
13	A	1538	1484	8.48
14	A	1465	1414	8.35
15	A	1393	1344	5.63
16	A	1330	1283	14.74
17	A	1285	1240	27.12
18	A	1280	1235	0.49
19	A	1208	1166	0.39
20	A	1196	1154	53.74
21	A	1119	1080	7.80
22	A	1082	1044	0.44
23	A	1064	1027	7.61
24	A	993	958	1.76
25	A	958	924	60.56
26	A	902	870	18.16
27	A	873	843	15.80
28	A	844	814	0.76
29	A	763	737	30.57
30	A	731	706	1.20
31	A	626	604	1.35
32	A	548	529	1.32
33	A	322	311	2.39
34	A	221	213	9.87
35	A	152	147	1.58
36	A	60	58	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	-1.415	-0.816	0.001
H2	-1.850	-1.270	-0.892
H3	-1.846	-1.266	0.898
O4	0.048	-1.130	-0.001
C5	-1.539	0.747	-0.001
H6	-2.075	1.105	0.886
H7	-2.072	1.103	-0.890
C8	-0.075	1.176	0.001
H9	0.251	2.203	0.001
C10	2.213	-0.000	0.000
H11	2.552	-0.554	-0.883
H12	2.668	0.993	-0.001
H13	2.552	-0.552	0.885
C14	0.722	0.105	-0.000

	C1	H2	H3	O4	C5	H6	H7	C8	H9	C10	H11	H12	H13	C14
C1		1.0920	1.0920	1.4965	1.5681	2.2152	2.2153	2.4005	3.4485	3.7186	4.0728	4.4659	4.0731	2.3274
H2	1.0920		1.7894	2.1012	2.2268	2.9746	2.3828	3.1506	4.1562	4.3490	4.4597	5.1306	4.8011	3.0498
H3	1.0920	1.7894		2.1013	2.2265	2.3823	2.9766	3.1474	4.1524	4.3458	4.7981	5.1276	4.4562	3.0471
O4	1.4965	2.1012	2.1013		2.4580	3.2075	3.2047	2.3088	3.3391	2.4418	2.7162	3.3717	2.7184	1.4067
C5	1.5681	2.2268	2.2265	2.4580		1.0962	1.0963	1.5251	2.3075	3.8256	4.3827	4.2143	4.3828	2.3508
H6	2.2152	2.9746	2.3823	3.2075	1.0962		1.7760	2.1884	2.7206	4.5160	5.2243	4.8271	4.9149	3.1003
H7	2.2153	2.3828	2.9766	3.2047	1.0963	1.7760		2.1881	2.7214	4.5138	4.9125	4.8245	5.2225	3.0983
C8	2.4005	3.1506	3.1474	2.3088	1.5251	2.1884	2.1881		1.0781	2.5727	3.2675	2.7496	3.2664	1.3353
H9	3.4485	4.1562	4.1524	3.3391	2.3075	2.7206	2.7214	1.0781		2.9502	3.6987	2.7032	3.6964	2.1506
C10	3.7186	4.3490	4.3458	2.4418	3.8256	4.5160	4.5138	2.5727	2.9502		1.0962	1.0922	1.0962	1.4943
H11	4.0728	4.4597	4.7981	2.7162	4.3827	5.2243	4.9125	3.2675	3.6987	1.0962		1.7842	1.7677	2.1357
H12	4.4659	5.1306	5.1276	3.3717	4.2143	4.8271	4.8245	2.7496	2.7032	1.0922	1.7842		1.7842	2.1387
H13	4.0731	4.8011	4.4562	2.7184	4.3828	4.9149	5.2225	3.2664	3.6964	1.0962	1.7677	1.7842		2.1359
C14	2.3274	3.0498	3.0471	1.4067	2.3508	3.1003	3.0983	1.3353	2.1506	1.4943	2.1357	2.1387	2.1359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C14	106.540	C1	C5	H6	111.261
C1	C5	H7	111.264	C1	C5	C8	101.790
H2	C1	H3	110.035	H2	C1	O4	107.509
H2	C1	C5	112.441	H3	C1	O4	107.511
H3	C1	C5	112.413	O4	C1	C5	106.631
O4	C14	C8	114.678	O4	C14	C10	114.608
C5	C8	H9	123.948	C5	C8	C14	110.360
H6	C5	H7	108.199	H6	C5	C8	112.160
H7	C5	C8	112.134	C8	C14	C10	130.714
H9	C8	C14	125.692	H11	C10	H12	109.233
H11	C10	H13	107.463	H11	C10	C14	110.119
H12	C10	H13	109.232	H12	C10	C14	110.599
H13	C10	C14	110.132

All results from a given calculation for C₅H₈O (Furan, 2,3-dihydro-5-methyl-)

using model chemistry: B3LYP/3-21G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	C	-0.155	-0.063
2	H	0.206	0.096
3	H	0.206	0.096
4	O	-0.507	-0.330
5	C	-0.435	0.080
6	H	0.203	0.030
7	H	0.203	0.030
8	C	-0.254	-0.459
9	H	0.172	0.173
10	C	-0.617	-0.718
11	H	0.219	0.209
12	H	0.203	0.205
13	H	0.219	0.209
14	C	0.338	0.442

	x	y	z	Total
	-0.515	0.849	0.003	0.993
CHELPG
AIM
ESP	-0.522	0.807	0.003	0.961

	x	y	z
x	9.146	-0.476	0.001
y	-0.476	7.827	0.001
z	0.001	0.001	5.110

<r²>	159.382
(<r²>)^1/2	12.625

All results from a given calculation for C5H8O (Furan, 2,3-dihydro-5-methyl-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Furan, 2,3-dihydro-5-methyl-)