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	hartrees
Energy at 0K	-269.105295
Energy at 298.15K	-269.111947
HF Energy	-269.105295
Nuclear repulsion energy	221.918822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3167	1.56
2	A'	3290	3157	2.21
3	A'	3259	3127	2.83
4	A'	3135	3008	21.85
5	A'	3051	2928	36.07
6	A'	1671	1603	2.34
7	A'	1563	1500	15.05
8	A'	1514	1453	8.26
9	A'	1436	1378	6.51
10	A'	1421	1364	0.78
11	A'	1300	1248	4.59
12	A'	1274	1222	2.67
13	A'	1226	1176	16.59
14	A'	1111	1066	20.80
15	A'	1071	1028	22.28
16	A'	1022	981	5.50
17	A'	986	946	1.88
18	A'	900	864	23.21
19	A'	652	625	2.28
20	A'	317	304	1.01
21	A"	3108	2983	22.64
22	A"	1499	1439	8.46
23	A"	1070	1026	2.27
24	A"	847	812	0.60
25	A"	783	752	64.38
26	A"	732	702	8.14
27	A"	631	606	4.01
28	A"	626	601	20.14
29	A"	266	255	4.09
30	A"	132	127	0.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.691	-1.454	0.000
C2	-1.074	-0.153	0.000
C3	0.660	-1.458	0.000
C4	0.000	0.677	0.000
C5	1.142	-0.192	0.000
C6	-0.002	2.167	0.000
H7	-2.139	0.020	0.000
H8	1.125	-2.431	0.000
H9	2.183	0.100	0.000
H10	-1.020	2.564	0.000
H11	0.509	2.568	0.881
H12	0.509	2.568	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3556	1.3512	2.2396	2.2249	3.6858	2.0659	2.0623	3.2663	4.0309	4.2884	4.2884
C2	1.3556		2.1704	1.3574	2.2163	2.5562	1.0789	3.1662	3.2664	2.7177	3.2694	3.2694
C3	1.3512	2.1704		2.2346	1.3544	3.6853	3.1655	1.0784	2.1779	4.3587	4.1242	4.1242
C4	2.2396	1.3574	2.2346		1.4350	1.4905	2.2376	3.3054	2.2576	2.1449	2.1477	2.1477
C5	2.2249	2.2163	1.3544	1.4350		2.6221	3.2878	2.2392	1.0808	3.5026	2.9657	2.9657
C6	3.6858	2.5562	3.6853	1.4905	2.6221		3.0296	4.7346	3.0079	1.0922	1.0943	1.0943
H7	2.0659	1.0789	3.1655	2.2376	3.2878	3.0296		4.0818	4.3223	2.7794	3.7793	3.7793
H8	2.0623	3.1662	1.0784	3.3054	2.2392	4.7346	4.0818		2.7430	5.4361	5.1137	5.1137
H9	3.2663	3.2664	2.1779	2.2576	1.0808	3.0079	4.3223	2.7430		4.0406	3.1096	3.1096
H10	4.0309	2.7177	4.3587	2.1449	3.5026	1.0922	2.7794	5.4361	4.0406		1.7643	1.7643
H11	4.2884	3.2694	4.1242	2.1477	2.9657	1.0943	3.7793	5.1137	3.1096	1.7643		1.7611
H12	4.2884	3.2694	4.1242	2.1477	2.9657	1.0943	3.7793	5.1137	3.1096	1.7643	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.276	O1	C2	H7	115.654
O1	C3	C5	110.638	O1	C3	H8	115.702
C2	O1	C3	106.610	C2	C4	C5	105.035
C2	C4	C6	127.623	C3	C5	C4	106.440
C3	C5	H9	126.487	C4	C2	H7	133.070
C4	C5	H9	127.072	C4	C6	H10	111.367
C4	C6	H11	111.460	C4	C6	H12	111.460
C5	C3	H8	133.660	C5	C4	C6	127.341
H10	C6	H11	107.589	H10	C6	H12	107.589
H11	C6	H12	107.156

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.226
2	C	-0.046
3	C	-0.042
4	C	-0.026
5	C	-0.294
6	C	-0.732
7	H	0.222
8	H	0.224
9	H	0.206
10	H	0.234
11	H	0.240
12	H	0.240

	x	y	z	Total
	0.428	0.763	0.000	0.874
CHELPG
AIM
ESP

	x	y	z
x	8.567	-0.118	0.000
y	-0.118	9.693	0.000
z	0.000	0.000	4.698

<r²>	143.024
(<r²>)^1/2	11.959

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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