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	hartrees
Energy at 0K	-267.734989
Energy at 298.15K	-267.741682
HF Energy	-267.734989
Nuclear repulsion energy	219.982436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3214	0.22
2	A'	3345	3200	0.01
3	A'	3308	3165	0.75
4	A'	3160	3023	11.83
5	A'	3077	2944	20.56
6	A'	1651	1580	3.15
7	A'	1557	1490	10.11
8	A'	1534	1468	6.32
9	A'	1468	1405	4.66
10	A'	1402	1341	8.59
11	A'	1286	1231	0.57
12	A'	1264	1209	1.08
13	A'	1186	1135	15.28
14	A'	1087	1040	6.91
15	A'	1049	1004	1.04
16	A'	1042	997	20.95
17	A'	988	945	1.21
18	A'	886	848	30.59
19	A'	644	616	2.27
20	A'	321	307	1.00
21	A"	3137	3001	14.52
22	A"	1555	1488	8.88
23	A"	1107	1059	8.09
24	A"	913	873	0.01
25	A"	819	784	66.96
26	A"	778	744	15.62
27	A"	633	606	2.45
28	A"	619	592	26.37
29	A"	267	256	3.91
30	A"	127	122	0.03

Atom	x (Å)	y (Å)	z (Å)
O1	-0.722	-1.463	0.000
C2	-1.098	-0.121	0.000
C3	0.667	-1.476	0.000
C4	0.000	0.679	0.000
C5	1.143	-0.206	0.000
C6	0.036	2.174	0.000
H7	-2.153	0.076	0.000
H8	1.129	-2.444	0.000
H9	2.176	0.092	0.000
H10	-0.975	2.587	0.000
H11	0.558	2.549	0.885
H12	0.558	2.549	-0.885

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3930	1.3891	2.2597	2.2486	3.7144	2.1004	2.0948	3.2887	4.0573	4.3033	4.3033
C2	1.3930		2.2247	1.3584	2.2424	2.5597	1.0727	3.2173	3.2806	2.7109	3.2645	3.2645
C3	1.3891	2.2247		2.2552	1.3558	3.7035	3.2180	1.0722	2.1762	4.3817	4.1229	4.1229
C4	2.2597	1.3584	2.2552		1.4453	1.4954	2.2354	3.3198	2.2533	2.1427	2.1434	2.1434
C5	2.2486	2.2424	1.3558	1.4453		2.6246	3.3073	2.2371	1.0753	3.5050	2.9529	2.9529
C6	3.7144	2.5597	3.7035	1.4954	2.6246		3.0317	4.7445	2.9849	1.0919	1.0938	1.0938
H7	2.1004	1.0727	3.2180	2.2354	3.3073	3.0317		4.1367	4.3282	2.7738	3.7747	3.7747
H8	2.0948	3.2173	1.0722	3.3198	2.2371	4.7445	4.1367		2.7434	5.4523	5.1028	5.1028
H9	3.2887	3.2806	2.1762	2.2533	1.0753	2.9849	4.3282	2.7434		4.0183	3.0722	3.0722
H10	4.0573	2.7109	4.3817	2.1427	3.5050	1.0919	2.7738	5.4523	4.0183		1.7698	1.7698
H11	4.3033	3.2645	4.1229	2.1434	2.9529	1.0938	3.7747	5.1028	3.0722	1.7698		1.7695
H12	4.3033	3.2645	4.1229	2.1434	2.9529	1.0938	3.7747	5.1028	3.0722	1.7698	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.421	O1	C2	H7	116.222
O1	C3	C5	110.005	O1	C3	H8	116.069
C2	O1	C3	106.195	C2	C4	C5	106.176
C2	C4	C6	127.452	C3	C5	C4	107.202
C3	C5	H9	126.678	C4	C2	H7	133.356
C4	C5	H9	126.120	C4	C6	H10	110.862
C4	C6	H11	110.803	C4	C6	H12	110.803
C5	C3	H8	133.926	C5	C4	C6	126.372
H10	C6	H11	108.142	H10	C6	H12	108.142
H11	C6	H12	107.975

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

using model chemistry: B1B95/3-21G

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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Number	Element	Mulliken
1	O	-0.494
2	C	0.074
3	C	0.056
4	C	-0.085
5	C	-0.264
6	C	-0.662
7	H	0.240
8	H	0.244
9	H	0.213
10	H	0.219
11	H	0.229
12	H	0.229

	x	y	z	Total
	0.607	1.031	0.000	1.197
CHELPG
AIM
ESP

	x	y	z
x	7.714	-0.130	0.000
y	-0.130	8.682	0.000
z	0.000	0.000	3.248

<r²>	144.365
(<r²>)^1/2	12.015

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

using model chemistry: B1B95/3-21G

States and conformations

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