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	hartrees
Energy at 0K	-266.747701
Energy at 298.15K	-266.754232
HF Energy	-266.167139
Nuclear repulsion energy	217.416265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	3158	0.70
2	A'	3315	3143	0.28
3	A'	3279	3109	0.71
4	A'	3152	2988	13.91
5	A'	3082	2921	20.12
6	A'	1617	1533	4.99
7	A'	1575	1493	2.47
8	A'	1498	1420	2.42
9	A'	1485	1408	5.23
10	A'	1377	1305	12.74
11	A'	1290	1223	0.07
12	A'	1257	1192	0.15
13	A'	1176	1115	19.71
14	A'	1068	1012	10.11
15	A'	1051	996	5.06
16	A'	1017	965	10.25
17	A'	976	926	0.71
18	A'	872	826	27.79
19	A'	628	595	2.54
20	A'	327	310	0.84
21	A"	3147	2984	16.66
22	A"	1589	1507	6.03
23	A"	1126	1067	3.13
24	A"	811	769	5.84
25	A"	754	715	75.75
26	A"	720	682	1.15
27	A"	609	578	12.78
28	A"	604	573	9.17
29	A"	253	240	3.08
30	A"	116	110	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.729	-1.490	0.000
C2	-1.108	-0.124	0.000
C3	0.687	-1.487	0.000
C4	0.000	0.687	0.000
C5	1.157	-0.199	0.000
C6	0.026	2.199	0.000
H7	-2.169	0.065	0.000
H8	1.153	-2.458	0.000
H9	2.194	0.104	0.000
H10	-0.995	2.597	0.000
H11	0.541	2.581	0.888
H12	0.541	2.581	-0.888

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4178	1.4159	2.2958	2.2857	3.7660	2.1196	2.1163	3.3294	4.0955	4.3565	4.3565
C2	1.4178		2.2541	1.3732	2.2663	2.5855	1.0775	3.2495	3.3099	2.7231	3.2907	3.2907
C3	1.4159	2.2541		2.2800	1.3716	3.7454	3.2506	1.0764	2.1917	4.4168	4.1669	4.1669
C4	2.2958	1.3732	2.2800		1.4569	1.5127	2.2563	3.3491	2.2698	2.1536	2.1612	2.1612
C5	2.2857	2.2663	1.3716	1.4569		2.6513	3.3363	2.2586	1.0803	3.5278	2.9827	2.9827
C6	3.7660	2.5855	3.7454	1.5127	2.6513		3.0616	4.7912	3.0147	1.0958	1.0956	1.0956
H7	2.1196	1.0775	3.2506	2.2563	3.3363	3.0616		4.1715	4.3630	2.7904	3.8033	3.8033
H8	2.1163	3.2495	1.0764	3.3491	2.2586	4.7912	4.1715		2.7648	5.4918	5.1528	5.1528
H9	3.3294	3.3099	2.1917	2.2698	1.0803	3.0147	4.3630	2.7648		4.0474	3.1074	3.1074
H10	4.0955	2.7231	4.4168	2.1536	3.5278	1.0958	2.7904	5.4918	4.0474		1.7748	1.7748
H11	4.3565	3.2907	4.1669	2.1612	2.9827	1.0956	3.8033	5.1528	3.1074	1.7748		1.7768
H12	4.3565	3.2907	4.1669	2.1612	2.9827	1.0956	3.8033	5.1528	3.1074	1.7748	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.678	O1	C2	H7	115.632
O1	C3	C5	110.157	O1	C3	H8	115.561
C2	O1	C3	105.397	C2	C4	C5	106.373
C2	C4	C6	127.182	C3	C5	C4	107.395
C3	C5	H9	126.323	C4	C2	H7	133.689
C4	C5	H9	126.281	C4	C6	H10	110.272
C4	C6	H11	110.892	C4	C6	H12	110.892
C5	C3	H8	134.283	C5	C4	C6	126.444
H10	C6	H11	108.166	H10	C6	H12	108.166
H11	C6	H12	108.358

All results from a given calculation for C₅H₆O (3-Methylfuran)

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H6O (3-Methylfuran)

using model chemistry: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₅H₆O (3-Methylfuran)