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	hartrees
Energy at 0K	-267.858496
Energy at 298.15K	-267.865124
HF Energy	-267.858496
Nuclear repulsion energy	218.905126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3208	0.41
2	A'	3313	3197	0.12
3	A'	3278	3163	1.12
4	A'	3121	3011	14.72
5	A'	3048	2941	23.95
6	A'	1628	1571	2.96
7	A'	1557	1502	7.87
8	A'	1510	1457	6.49
9	A'	1468	1417	1.97
10	A'	1384	1335	8.15
11	A'	1277	1232	0.48
12	A'	1254	1210	0.87
13	A'	1169	1128	13.04
14	A'	1061	1024	8.65
15	A'	1044	1008	3.11
16	A'	1023	987	14.62
17	A'	981	946	0.90
18	A'	880	849	30.84
19	A'	636	614	2.28
20	A'	322	311	1.02
21	A"	3095	2986	18.48
22	A"	1555	1501	7.40
23	A"	1106	1067	6.73
24	A"	894	863	0.07
25	A"	803	775	63.65
26	A"	757	730	12.39
27	A"	630	608	2.31
28	A"	613	591	22.69
29	A"	263	254	3.33
30	A"	117	113	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.728	-1.472	0.000
C2	-1.103	-0.120	0.000
C3	0.671	-1.483	0.000
C4	0.000	0.681	0.000
C5	1.148	-0.208	0.000
C6	0.037	2.185	0.000
H7	-2.159	0.078	0.000
H8	1.135	-2.452	0.000
H9	2.183	0.091	0.000
H10	-0.975	2.600	0.000
H11	0.561	2.563	0.886
H12	0.561	2.563	-0.886

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.4029	1.3993	2.2730	2.2614	3.7359	2.1094	2.1048	3.3036	4.0796	4.3274	4.3274
C2	1.4029		2.2369	1.3631	2.2521	2.5713	1.0748	3.2317	3.2921	2.7232	3.2789	3.2789
C3	1.3993	2.2369		2.2657	1.3603	3.7219	3.2321	1.0744	2.1818	4.4025	4.1431	4.1431
C4	2.2730	1.3631	2.2657		1.4522	1.5040	2.2420	3.3325	2.2610	2.1526	2.1542	2.1542
C5	2.2614	2.2521	1.3603	1.4522		2.6384	3.3192	2.2435	1.0774	3.5208	2.9685	2.9685
C6	3.7359	2.5713	3.7219	1.5040	2.6384		3.0437	4.7650	2.9979	1.0945	1.0966	1.0966
H7	2.1094	1.0748	3.2321	2.2420	3.3192	3.0437		4.1532	4.3418	2.7865	3.7894	3.7894
H8	2.1048	3.2317	1.0744	3.3325	2.2435	4.7650	4.1532		2.7504	5.4752	5.1250	5.1250
H9	3.3036	3.2921	2.1818	2.2610	1.0774	2.9979	4.3418	2.7504		4.0335	3.0867	3.0867
H10	4.0796	2.7232	4.4025	2.1526	3.5208	1.0945	2.7865	5.4752	4.0335		1.7738	1.7738
H11	4.3274	3.2789	4.1431	2.1542	2.9685	1.0966	3.7894	5.1250	3.0867	1.7738		1.7726
H12	4.3274	3.2789	4.1431	2.1542	2.9685	1.0966	3.7894	5.1250	3.0867	1.7738	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.512	O1	C2	H7	116.092
O1	C3	C5	110.056	O1	C3	H8	115.990
C2	O1	C3	105.935	C2	C4	C5	106.204
C2	C4	C6	127.421	C3	C5	C4	107.293
C3	C5	H9	126.635	C4	C2	H7	133.397
C4	C5	H9	126.072	C4	C6	H10	110.889
C4	C6	H11	110.891	C4	C6	H12	110.891
C5	C3	H8	133.954	C5	C4	C6	126.374
H10	C6	H11	108.100	H10	C6	H12	108.100
H11	C6	H12	107.846

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

using model chemistry: B3LYP/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	-0.478
2	C	0.078
3	C	0.073
4	C	-0.039
5	C	-0.245
6	C	-0.624
7	H	0.214
8	H	0.217
9	H	0.185
10	H	0.200
11	H	0.210
12	H	0.210

	x	y	z	Total
	0.597	1.008	0.000	1.172
CHELPG
AIM
ESP

	x	y	z
x	7.791	-0.142	0.000
y	-0.142	8.779	0.000
z	0.000	0.000	3.249

<r²>	145.719
(<r²>)^1/2	12.071

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

using model chemistry: B3LYP/3-21G

States and conformations

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