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	hartrees
Energy at 0K	-269.024216
Energy at 298.15K	-269.030688
HF Energy	-269.024216
Nuclear repulsion energy	219.478828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3198	0.48
2	A'	3207	3188	0.63
3	A'	3182	3163	1.55
4	A'	3062	3045	13.83
5	A'	2966	2949	34.53
6	A'	1603	1593	2.04
7	A'	1501	1492	11.24
8	A'	1424	1416	6.14
9	A'	1373	1365	5.13
10	A'	1347	1339	0.19
11	A'	1248	1240	5.46
12	A'	1204	1197	2.46
13	A'	1168	1161	13.55
14	A'	1065	1058	15.65
15	A'	1019	1013	13.15
16	A'	976	970	7.72
17	A'	946	940	1.43
18	A'	861	856	20.15
19	A'	632	628	1.74
20	A'	310	308	1.00
21	A"	3029	3012	14.85
22	A"	1402	1394	6.08
23	A"	1009	1004	3.01
24	A"	814	809	1.55
25	A"	743	739	50.14
26	A"	690	686	3.51
27	A"	607	603	0.57
28	A"	606	602	13.93
29	A"	258	256	3.06
30	A"	121	120	0.08

Atom	x (Å)	y (Å)	z (Å)
O1	-0.693	-1.475	0.000
C2	-1.085	-0.160	0.000
C3	0.676	-1.469	0.000
C4	0.000	0.686	0.000
C5	1.154	-0.183	0.000
C6	-0.013	2.185	0.000
H7	-2.166	0.010	0.000
H8	1.152	-2.453	0.000
H9	2.206	0.120	0.000
H10	-1.048	2.580	0.000
H11	0.504	2.596	0.892
H12	0.504	2.596	-0.892

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3724	1.3694	2.2695	2.2544	3.7226	2.0912	2.0879	3.3094	4.0703	4.3367	4.3367
C2	1.3724		2.1943	1.3760	2.2393	2.5783	1.0937	3.2035	3.3035	2.7400	3.3044	3.3044
C3	1.3694	2.1943		2.2582	1.3719	3.7179	3.2033	1.0934	2.2059	4.4000	4.1653	4.1653
C4	2.2695	1.3760	2.2582		1.4443	1.4989	2.2688	3.3438	2.2777	2.1642	2.1678	2.1678
C5	2.2544	2.2393	1.3719	1.4443		2.6395	3.3252	2.2707	1.0951	3.5322	2.9901	2.9901
C6	3.7226	2.5783	3.7179	1.4989	2.6395		3.0602	4.7821	3.0313	1.1072	1.1101	1.1101
H7	2.0912	1.0937	3.2033	2.2688	3.3252	3.0602		4.1316	4.3734	2.8027	3.8229	3.8229
H8	2.0879	3.2035	1.0934	3.3438	2.2707	4.7821	4.1316		2.7813	5.4924	5.1686	5.1686
H9	3.3094	3.3035	2.2059	2.2777	1.0951	3.0313	4.3734	2.7813		4.0788	3.1344	3.1344
H10	4.0703	2.7400	4.4000	2.1642	3.5322	1.1072	2.8027	5.4924	4.0788		1.7898	1.7898
H11	4.3367	3.3044	4.1653	2.1678	2.9901	1.1101	3.8229	5.1686	3.1344	1.7898		1.7835
H12	4.3367	3.3044	4.1653	2.1678	2.9901	1.1101	3.8229	5.1686	3.1344	1.7898	1.7835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.336	O1	C2	H7	115.525
O1	C3	C5	110.654	O1	C3	H8	115.494
C2	O1	C3	106.326	C2	C4	C5	105.097
C2	C4	C6	127.435	C3	C5	C4	106.587
C3	C5	H9	126.433	C4	C2	H7	133.139
C4	C5	H9	126.980	C4	C6	H10	111.396
C4	C6	H11	111.514	C4	C6	H12	111.514
C5	C3	H8	133.852	C5	C4	C6	127.468
H10	C6	H11	107.645	H10	C6	H12	107.645
H11	C6	H12	106.897

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	O	-0.137
2	C	0.082
3	C	0.102
4	C	-0.110
5	C	-0.041
6	C	0.008
7	H	-0.007
8	H	0.004
9	H	-0.033
10	H	0.032
11	H	0.050
12	H	0.050

	x	y	z	Total
	0.332	0.704	0.000	0.779
CHELPG
AIM
ESP

	x	y	z
x	8.936	-0.266	0.000
y	-0.266	10.200	0.000
z	0.000	0.000	4.454

<r²>	145.531
(<r²>)^1/2	12.064

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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