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	hartrees
Energy at 0K	-230.028733
Energy at 298.15K
HF Energy	-230.028733
Nuclear repulsion energy	159.823391

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	3202	3185	0.02	210.40	0.13	0.23
2	A₁	3172	3154	0.84	48.24	0.23	0.37
3	A₁	1452	1444	15.66	55.18	0.10	0.19
4	A₁	1364	1357	3.82	20.31	0.29	0.45
5	A₁	1130	1124	0.00	31.20	0.14	0.24
6	A₁	1046	1040	3.90	8.57	0.05	0.09
7	A₁	977	972	43.46	3.20	0.15	0.26
8	A₁	859	855	15.98	0.20	0.75	0.86
9	A₂	854	849	0.00	0.28	0.75	0.86
10	A₂	692	688	0.00	2.61	0.75	0.86
11	A₂	597	593	0.00	0.03	0.75	0.86
12	B₁	815	810	0.32	1.86	0.75	0.86
13	B₁	726	722	109.69	0.07	0.75	0.86
14	B₁	602	599	19.47	0.76	0.75	0.86
15	B₂	3196	3179	0.38	18.34	0.75	0.86
16	B₂	3161	3144	2.65	98.34	0.75	0.86
17	B₂	1531	1523	0.01	0.09	0.75	0.86
18	B₂	1256	1249	0.09	0.60	0.75	0.86
19	B₂	1141	1135	17.72	0.72	0.75	0.86
20	B₂	1015	1010	0.34	4.70	0.75	0.86
21	B₂	865	861	0.81	2.44	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.170
C2	1.104	0.347
C3	-1.104	0.347
C4	0.720	-0.964
C5	-0.720	-0.964
H6	2.062	0.848
H7	-2.062	0.848
H8	1.375	-1.825
H9	-1.375	-1.825

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3776	1.3776	2.2517	2.2517	2.0869	2.0869	3.2957	3.2957
C2	1.3776		2.2088	1.3656	2.2458	1.0807	3.2057	2.1885	3.2960
C3	1.3776	2.2088		2.2458	1.3656	3.2057	1.0807	3.2960	2.1885
C4	2.2517	1.3656	2.2458		1.4392	2.2545	3.3193	1.0824	2.2649
C5	2.2517	2.2458	1.3656	1.4392		3.3193	2.2545	2.2649	1.0824
H6	2.0869	1.0807	3.2057	2.2545	3.3193		4.1237	2.7597	4.3539
H7	2.0869	3.2057	1.0807	3.3193	2.2545	4.1237		4.3539	2.7597
H8	3.2957	2.1885	3.2960	1.0824	2.2649	2.7597	4.3539		2.7501
H9	3.2957	3.2960	2.1885	2.2649	1.0824	4.3539	2.7597	2.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.341	O1	C2	H6	115.661
O1	C3	C5	110.341	O1	C3	H7	115.661
C2	O1	C3	106.584	C2	C4	C5	106.367
C2	C4	H8	126.369	C3	C5	C4	106.367
C3	C5	H9	126.369	C4	C2	H6	133.998
C4	C5	H9	127.265	C5	C3	H7	133.998
C5	C4	H8	127.265

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.539
2	C	0.055
3	C	0.055
4	C	-0.124
5	C	-0.124
6	H	0.180
7	H	0.180
8	H	0.159
9	H	0.159

<r²>	82.671
(<r²>)^1/2	9.092

All results from a given calculation for C4H4O (Furan)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₄O (Furan)