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	hartrees
Energy at 0K	-269.256201
Energy at 298.15K	-269.262827
HF Energy	-269.256201
Nuclear repulsion energy	221.133006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3174	0.27
2	A'	3296	3165	0.44
3	A'	3266	3136	1.69
4	A'	3138	3013	17.53
5	A'	3047	2926	35.79
6	A'	1656	1590	1.43
7	A'	1549	1487	16.84
8	A'	1499	1439	8.27
9	A'	1425	1368	6.04
10	A'	1413	1357	0.43
11	A'	1290	1238	4.47
12	A'	1268	1217	2.26
13	A'	1223	1174	15.35
14	A'	1104	1060	19.40
15	A'	1066	1023	25.34
16	A'	1013	973	4.57
17	A'	979	940	2.21
18	A'	889	853	21.39
19	A'	645	620	2.19
20	A'	318	306	1.01
21	A"	3111	2987	15.04
22	A"	1484	1425	8.14
23	A"	1059	1017	1.79
24	A"	858	824	0.92
25	A"	783	751	76.37
26	A"	730	701	7.78
27	A"	623	598	0.44
28	A"	618	593	22.88
29	A"	265	255	3.88
30	A"	130	125	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	-0.692	-1.459	0.000
C2	-1.080	-0.154	0.000
C3	0.665	-1.464	0.000
C4	0.000	0.679	0.000
C5	1.145	-0.191	0.000
C6	-0.003	2.175	0.000
H7	-2.145	0.021	0.000
H8	1.134	-2.436	0.000
H9	2.187	0.101	0.000
H10	-1.023	2.568	0.000
H11	0.509	2.574	0.883
H12	0.509	2.574	-0.883

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3621	1.3574	2.2476	2.2325	3.6990	2.0745	2.0712	3.2746	4.0413	4.3001	4.3001
C2	1.3621		2.1824	1.3636	2.2252	2.5655	1.0798	3.1800	3.2763	2.7226	3.2779	3.2779
C3	1.3574	2.1824		2.2441	1.3605	3.6997	3.1789	1.0794	2.1830	4.3717	4.1364	4.1364
C4	2.2476	1.3636	2.2441		1.4381	1.4958	2.2441	3.3155	2.2615	2.1485	2.1516	2.1516
C5	2.2325	2.2252	1.3605	1.4381		2.6296	3.2973	2.2453	1.0818	3.5093	2.9713	2.9713
C6	3.6990	2.5655	3.6997	1.4958	2.6296		3.0382	4.7493	3.0152	1.0937	1.0958	1.0958
H7	2.0745	1.0798	3.1789	2.2441	3.2973	3.0382		4.0981	4.3327	2.7837	3.7875	3.7875
H8	2.0712	3.1800	1.0794	3.3155	2.2453	4.7493	4.0981		2.7474	5.4499	5.1257	5.1257
H9	3.2746	3.2763	2.1830	2.2615	1.0818	3.0152	4.3327	2.7474		4.0481	3.1153	3.1153
H10	4.0413	2.7226	4.3717	2.1485	3.5093	1.0937	2.7837	5.4499	4.0481		1.7685	1.7685
H11	4.3001	3.2779	4.1364	2.1516	2.9713	1.0958	3.7875	5.1257	3.1153	1.7685		1.7656
H12	4.3001	3.2779	4.1364	2.1516	2.9713	1.0958	3.7875	5.1257	3.1153	1.7685	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.101	O1	C2	H7	115.843
O1	C3	C5	110.450	O1	C3	H8	115.948
C2	O1	C3	106.737	C2	C4	C5	105.132
C2	C4	C6	127.536	C3	C5	C4	106.580
C3	C5	H9	126.341	C4	C2	H7	133.056
C4	C5	H9	127.078	C4	C6	H10	111.192
C4	C6	H11	111.308	C4	C6	H12	111.308
C5	C3	H8	133.602	C5	C4	C6	127.332
H10	C6	H11	107.753	H10	C6	H12	107.753
H11	C6	H12	107.338

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

using model chemistry: B3PW91/6-31+G**

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	-0.194
2	C	-0.164
3	C	-0.145
4	C	0.248
5	C	0.188
6	C	-0.938
7	H	0.163
8	H	0.165
9	H	0.157
10	H	0.169
11	H	0.176
12	H	0.176

	x	y	z	Total
	0.488	0.934	0.000	1.054
CHELPG
AIM
ESP

	x	y	z
x	9.246	-0.091	0.000
y	-0.091	10.336	0.000
z	0.000	0.000	5.954

<r²>	144.020
(<r²>)^1/2	12.001

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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