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	hartrees
Energy at 0K	-270.516559
Energy at 298.15K	-270.525761
Nuclear repulsion energy	238.272941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3137	3.62
2	A	3175	3042	11.81
3	A	3145	3014	32.00
4	A	3129	2998	10.08
5	A	3098	2969	35.03
6	A	3062	2935	45.23
7	A	3060	2932	23.97
8	A	3037	2910	53.57
9	A	1753	1680	64.32
10	A	1509	1446	1.76
11	A	1487	1425	1.51
12	A	1467	1406	4.13
13	A	1450	1390	7.95
14	A	1410	1351	37.78
15	A	1391	1333	2.63
16	A	1322	1267	6.61
17	A	1264	1211	59.47
18	A	1256	1204	3.38
19	A	1217	1166	25.75
20	A	1204	1154	3.59
21	A	1073	1028	0.29
22	A	1056	1012	48.20
23	A	1049	1005	4.44
24	A	1028	985	7.89
25	A	988	947	16.47
26	A	953	914	10.93
27	A	923	884	30.18
28	A	858	822	3.48
29	A	728	697	31.19
30	A	700	671	3.54
31	A	639	612	0.94
32	A	561	538	0.27
33	A	337	323	2.89
34	A	229	220	7.61
35	A	176	168	2.17
36	A	117	112	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-1.357	-0.812	0.092
H2	-1.913	-1.409	-0.638
H3	-1.629	-1.142	1.105
O4	0.047	-1.089	-0.092
C5	-1.532	0.707	-0.071
H6	-2.193	1.120	0.703
H7	-1.968	0.975	-1.046
C8	-0.105	1.171	0.047
H9	0.220	2.204	0.098
C10	2.187	0.003	0.010
H11	2.539	-0.494	-0.904
H12	2.639	0.998	0.069
H13	2.528	-0.598	0.863
C14	0.707	0.108	0.002

	C1	H2	H3	O4	C5	H6	H7	C8	H9	C10	H11	H12	H13	C14
C1		1.0947	1.0991	1.4426	1.5375	2.1916	2.2051	2.3452	3.4033	3.6376	4.0339	4.3867	3.9662	2.2617
H2	1.0947		1.7855	2.0588	2.2233	2.8761	2.4194	3.2235	4.2594	4.3842	4.5523	5.1970	4.7567	3.0941
H3	1.0991	1.7855		2.0593	2.1933	2.3660	3.0371	2.9650	3.9536	4.1320	4.6718	4.8853	4.1990	2.8699
O4	1.4426	2.0588	2.0593		2.3918	3.2446	3.0387	2.2693	3.3034	2.4055	2.6882	3.3321	2.7034	1.3707
C5	1.5375	2.2233	2.1933	2.3918		1.0977	1.1013	1.5057	2.3112	3.7864	4.3259	4.1840	4.3656	2.3196
H6	2.1916	2.8761	2.3660	3.2446	1.0977		1.7690	2.1891	2.7136	4.5728	5.2514	4.8746	5.0258	3.1505
H7	2.2051	2.4194	3.0371	3.0387	1.1013	1.7690		2.1692	2.7582	4.3962	4.7429	4.7405	5.1315	3.0016
C8	2.3452	3.2235	2.9650	2.2693	1.5057	2.1891	2.1692		1.0845	2.5723	3.2658	2.7494	3.2746	1.3383
H9	3.4033	4.2594	3.9536	3.3034	2.3112	2.7136	2.7582	1.0845		2.9528	3.6958	2.7029	3.7094	2.1540
C10	3.6376	4.3842	4.1320	2.4055	3.7864	4.5728	4.3962	2.5723	2.9528		1.0982	1.0940	1.0979	1.4835
H11	4.0339	4.5523	4.6718	2.6882	4.3259	5.2514	4.7429	3.2658	3.6958	1.0982		1.7842	1.7702	2.1304
H12	4.3867	5.1970	4.8853	3.3321	4.1840	4.8746	4.7405	2.7494	2.7029	1.0940	1.7842		1.7855	2.1279
H13	3.9662	4.7567	4.1990	2.7034	4.3656	5.0258	5.1315	3.2746	3.7094	1.0979	1.7702	1.7855		2.1337
C14	2.2617	3.0941	2.8699	1.3707	2.3196	3.1505	3.0016	1.3383	2.1540	1.4835	2.1304	2.1279	2.1337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C14	106.989	C1	C5	H6	111.451
C1	C5	H7	112.308	C1	C5	C8	100.819
H2	C1	H3	108.954	H2	C1	O4	107.687
H2	C1	C5	114.219	H3	C1	O4	107.461
H3	C1	C5	111.501	O4	C1	C5	106.717
O4	C14	C8	113.793	O4	C14	C10	114.810
C5	C8	H9	125.544	C5	C8	C14	109.161
H6	C5	H7	107.110	H6	C5	C8	113.539
H7	C5	C8	111.684	C8	C14	C10	131.385
H9	C8	C14	125.194	H11	C10	H12	108.954
H11	C10	H13	107.419	H11	C10	C14	110.318
H12	C10	H13	109.093	H12	C10	C14	110.380
H13	C10	C14	110.607

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

using model chemistry: mPW1PW91/aug-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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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
1	C	0.966
2	H	-0.308
3	H	-0.280
4	O	-0.774
5	C	0.320
6	H	-0.155
7	H	-0.186
8	C	0.440
9	H	-0.510
10	C	0.276
11	H	-0.009
12	H	-0.102
13	H	-0.002
14	C	0.325

	x	y	z	Total
	-0.402	0.675	0.109	0.793
CHELPG
AIM
ESP

	x	y	z
x	11.274	-0.555	0.004
y	-0.555	9.675	-0.007
z	0.004	-0.007	7.473

<r²>	155.879
(<r²>)^1/2	12.485

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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