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	hartrees
Energy at 0K	-230.056016
Energy at 298.15K
HF Energy	-230.056016
Nuclear repulsion energy	161.845167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3308	3308	0.01	211.95	0.11	0.20
2	A₁	3282	3282	0.08	27.34	0.31	0.47
3	A₁	1535	1535	20.03	46.55	0.13	0.23
4	A₁	1435	1435	2.82	16.52	0.33	0.50
5	A₁	1178	1178	0.63	30.72	0.15	0.26
6	A₁	1111	1111	14.77	5.91	0.15	0.25
7	A₁	1027	1027	40.54	0.84	0.21	0.35
8	A₁	893	893	14.43	0.51	0.68	0.81
9	A₂	901	901	0.00	0.83	0.75	0.86
10	A₂	751	751	0.00	0.09	0.75	0.86
11	A₂	622	622	0.00	0.05	0.75	0.86
12	B₁	870	870	0.13	0.65	0.75	0.86
13	B₁	771	771	107.07	0.24	0.75	0.86
14	B₁	633	633	23.63	1.07	0.75	0.86
15	B₂	3301	3301	0.35	9.99	0.75	0.86
16	B₂	3271	3271	1.97	93.82	0.75	0.86
17	B₂	1615	1615	0.21	0.49	0.75	0.86
18	B₂	1296	1296	0.37	0.56	0.75	0.86
19	B₂	1232	1232	18.11	0.25	0.75	0.86
20	B₂	1074	1074	2.79	4.85	0.75	0.86
21	B₂	896	896	0.66	3.54	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.151
C2	1.086	0.347
C3	-1.086	0.347
C4	0.714	-0.953
C5	-0.714	-0.953
H6	2.040	0.842
H7	-2.040	0.842
H8	1.370	-1.806
H9	-1.370	-1.806

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3514	1.3514	2.2219	2.2219	2.0638	2.0638	3.2591	3.2591
C2	1.3514		2.1721	1.3523	2.2201	1.0752	3.1655	2.1717	3.2659
C3	1.3514	2.1721		2.2201	1.3523	3.1655	1.0752	3.2659	2.1717
C4	2.2219	1.3523	2.2201		1.4272	2.2322	3.2874	1.0762	2.2511
C5	2.2219	2.2201	1.3523	1.4272		3.2874	2.2322	2.2511	1.0762
H6	2.0638	1.0752	3.1655	2.2322	3.2874		4.0809	2.7318	4.3176
H7	2.0638	3.1655	1.0752	3.2874	2.2322	4.0809		4.3176	2.7318
H8	3.2591	2.1717	3.2659	1.0762	2.2511	2.7318	4.3176		2.7392
H9	3.2591	3.2659	2.1717	2.2511	1.0762	4.3176	2.7318	2.7392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.532	O1	C2	H6	116.066
O1	C3	C5	110.532	O1	C3	H7	116.066
C2	O1	C3	106.961	C2	C4	C5	105.987
C2	C4	H8	126.456	C3	C5	C4	105.987
C3	C5	H9	126.456	C4	C2	H6	133.402
C4	C5	H9	127.557	C5	C3	H7	133.402
C5	C4	H8	127.557

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.203
2	C	0.007
3	C	0.007
4	C	-0.159
5	C	-0.159
6	H	0.132
7	H	0.132
8	H	0.122
9	H	0.122

<r²>	80.634
(<r²>)^1/2	8.980

All results from a given calculation for C4H4O (Furan)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄O (Furan)