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	hartrees
Energy at 0K	-269.323702
Energy at 298.15K	-269.330370
HF Energy	-269.323702
Nuclear repulsion energy	222.167485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3129	0.27
2	A'	3272	3125	0.52
3	A'	3251	3105	0.40
4	A'	3132	2991	12.63
5	A'	3051	2914	22.93
6	A'	1678	1602	1.84
7	A'	1568	1498	16.94
8	A'	1504	1436	7.20
9	A'	1428	1363	6.14
10	A'	1416	1353	0.12
11	A'	1301	1243	6.16
12	A'	1274	1217	1.93
13	A'	1238	1182	17.29
14	A'	1110	1061	21.83
15	A'	1071	1023	19.21
16	A'	1021	975	6.40
17	A'	979	935	1.51
18	A'	899	858	23.53
19	A'	649	620	2.36
20	A'	309	295	0.89
21	A"	3110	2971	10.67
22	A"	1486	1419	6.43
23	A"	1066	1018	1.74
24	A"	893	853	0.25
25	A"	826	789	45.73
26	A"	762	727	19.22
27	A"	634	606	0.27
28	A"	629	601	25.24
29	A"	262	250	3.74
30	A"	112	107	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-0.693	-1.449	0.000
C2	-1.074	-0.148	0.000
C3	0.658	-1.459	0.000
C4	0.000	0.674	0.000
C5	1.142	-0.198	0.000
C6	0.002	2.167	0.000
H7	-2.133	0.037	0.000
H8	1.124	-2.428	0.000
H9	2.179	0.090	0.000
H10	-1.015	2.557	0.000
H11	0.513	2.559	0.880
H12	0.513	2.559	-0.880

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3560	1.3508	2.2340	2.2209	3.6828	2.0697	2.0636	3.2588	4.0189	4.2774	4.2774
C2	1.3560		2.1716	1.3524	2.2159	2.5527	1.0757	3.1665	3.2616	2.7052	3.2588	3.2588
C3	1.3508	2.1716		2.2322	1.3506	3.6850	3.1666	1.0752	2.1711	4.3499	4.1156	4.1156
C4	2.2340	1.3524	2.2322		1.4367	1.4929	2.2266	3.2993	2.2563	2.1385	2.1422	2.1422
C5	2.2209	2.2159	1.3506	1.4367		2.6256	3.2834	2.2299	1.0768	3.4984	2.9613	2.9613
C6	3.6828	2.5527	3.6850	1.4929	2.6256		3.0160	4.7300	3.0096	1.0887	1.0904	1.0904
H7	2.0697	1.0757	3.1666	2.2266	3.2834	3.0160		4.0846	4.3130	2.7567	3.7602	3.7602
H8	2.0636	3.1665	1.0752	3.2993	2.2299	4.7300	4.0846		2.7298	5.4239	5.1004	5.1004
H9	3.2588	3.2616	2.1711	2.2563	1.0768	3.0096	4.3130	2.7298		4.0359	3.1059	3.1059
H10	4.0189	2.7052	4.3499	2.1385	3.4984	1.0887	2.7567	5.4239	4.0359		1.7633	1.7633
H11	4.2774	3.2588	4.1156	2.1422	2.9613	1.0904	3.7602	5.1004	3.1059	1.7633		1.7592
H12	4.2774	3.2588	4.1156	2.1422	2.9613	1.0904	3.7602	5.1004	3.1059	1.7633	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.143	O1	C2	H7	116.197
O1	C3	C5	110.598	O1	C3	H8	116.096
C2	O1	C3	106.702	C2	C4	C5	105.175
C2	C4	C6	127.506	C3	C5	C4	106.381
C3	C5	H9	126.497	C4	C2	H7	132.660
C4	C5	H9	127.122	C4	C6	H10	110.894
C4	C6	H11	111.090	C4	C6	H12	111.090
C5	C3	H8	133.305	C5	C4	C6	127.319
H10	C6	H11	108.037	H10	C6	H12	108.037
H11	C6	H12	107.549

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

using model chemistry: M06-2X/cc-pVTZ

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	-0.169
2	C	-0.101
3	C	-0.017
4	C	0.061
5	C	-0.203
6	C	-0.341
7	H	0.151
8	H	0.144
9	H	0.132
10	H	0.105
11	H	0.119
12	H	0.119

	x	y	z	Total
	0.437	0.804	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	8.976	-0.136	0.000
y	-0.136	10.162	0.000
z	0.000	0.000	5.444

<r²>	142.882
(<r²>)^1/2	11.953

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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