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	hartrees
Energy at 0K	-269.238561
Energy at 298.15K	-269.245217
HF Energy	-269.238561
Nuclear repulsion energy	221.890242

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3324	3180	0.31
2	A'	3315	3171	0.56
3	A'	3283	3141	1.66
4	A'	3159	3022	17.33
5	A'	3068	2935	34.70
6	A'	1676	1603	1.35
7	A'	1570	1501	18.43
8	A'	1504	1439	7.90
9	A'	1437	1374	6.63
10	A'	1420	1358	0.33
11	A'	1300	1244	5.45
12	A'	1272	1217	2.64
13	A'	1244	1190	15.76
14	A'	1114	1066	22.60
15	A'	1076	1029	22.71
16	A'	1016	971	4.48
17	A'	982	939	2.22
18	A'	889	850	21.12
19	A'	648	620	2.35
20	A'	318	304	0.89
21	A"	3133	2997	14.66
22	A"	1488	1424	8.01
23	A"	1061	1015	1.65
24	A"	868	830	0.39
25	A"	793	759	73.12
26	A"	743	710	8.78
27	A"	625	598	1.78
28	A"	620	593	21.51
29	A"	266	255	3.80
30	A"	134	128	0.04

Atom	x (Å)	y (Å)	z (Å)
O1	-0.689	-1.454	0.000
C2	-1.075	-0.154	0.000
C3	0.662	-1.459	0.000
C4	0.000	0.677	0.000
C5	1.141	-0.191	0.000
C6	-0.004	2.168	0.000
H7	-2.138	0.021	0.000
H8	1.131	-2.429	0.000
H9	2.181	0.100	0.000
H10	-1.022	2.559	0.000
H11	0.506	2.566	0.881
H12	0.506	2.566	-0.881

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3566	1.3514	2.2396	2.2241	3.6869	2.0681	2.0642	3.2636	4.0273	4.2862	4.2862
C2	1.3566		2.1733	1.3587	2.2170	2.5575	1.0774	3.1689	3.2658	2.7136	3.2676	3.2676
C3	1.3514	2.1733		2.2361	1.3556	3.6880	3.1677	1.0770	2.1762	4.3570	4.1236	4.1236
C4	2.2396	1.3587	2.2361		1.4336	1.4917	2.2367	3.3050	2.2556	2.1421	2.1455	2.1455
C5	2.2241	2.2170	1.3556	1.4336		2.6224	3.2866	2.2380	1.0792	3.4990	2.9633	2.9633
C6	3.6869	2.5575	3.6880	1.4917	2.6224		3.0280	4.7351	3.0082	1.0908	1.0928	1.0928
H7	2.0681	1.0774	3.1677	2.2367	3.2866	3.0280		4.0851	4.3198	2.7730	3.7750	3.7750
H8	2.0642	3.1689	1.0770	3.3050	2.2380	4.7351	4.0851		2.7383	5.4328	5.1106	5.1106
H9	3.2636	3.2658	2.1762	2.2556	1.0792	3.0082	4.3198	2.7383		4.0379	3.1082	3.1082
H10	4.0273	2.7136	4.3570	2.1421	3.4990	1.0908	2.7730	5.4328	4.0379		1.7641	1.7641
H11	4.2862	3.2676	4.1236	2.1455	2.9633	1.0928	3.7750	5.1106	3.1082	1.7641		1.7613
H12	4.2862	3.2676	4.1236	2.1455	2.9633	1.0928	3.7750	5.1106	3.1082	1.7641	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.138	O1	C2	H7	115.876
O1	C3	C5	110.492	O1	C3	H8	115.972
C2	O1	C3	106.742	C2	C4	C5	105.081
C2	C4	C6	127.538	C3	C5	C4	106.547
C3	C5	H9	126.330	C4	C2	H7	132.986
C4	C5	H9	127.123	C4	C6	H10	111.141
C4	C6	H11	111.289	C4	C6	H12	111.289
C5	C3	H8	133.536	C5	C4	C6	127.381
H10	C6	H11	107.779	H10	C6	H12	107.779
H11	C6	H12	107.383

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

using model chemistry: B1B95/6-31+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	-0.214
2	C	-0.168
3	C	-0.115
4	C	0.233
5	C	0.151
6	C	-0.865
7	H	0.158
8	H	0.161
9	H	0.154
10	H	0.163
11	H	0.172
12	H	0.172

	x	y	z	Total
	0.484	0.920	0.000	1.039
CHELPG
AIM
ESP

	x	y	z
x	9.177	-0.088	0.000
y	-0.088	10.244	0.000
z	0.000	0.000	5.912

<r²>	143.228
(<r²>)^1/2	11.968

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

using model chemistry: B1B95/6-31+G**

States and conformations

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