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	hartrees
Energy at 0K	-230.035041
Energy at 298.15K
HF Energy	-230.035041
Nuclear repulsion energy	159.739825

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	3205	3194	0.02	215.07	0.12	0.22
2	A₁	3174	3163	0.92	50.65	0.22	0.36
3	A₁	1450	1446	15.89	61.96	0.10	0.19
4	A₁	1363	1359	3.53	20.74	0.30	0.46
5	A₁	1128	1124	0.00	32.23	0.13	0.24
6	A₁	1043	1039	3.62	8.39	0.04	0.08
7	A₁	974	971	43.60	3.48	0.15	0.26
8	A₁	857	854	16.15	0.10	0.73	0.85
9	A₂	856	853	0.00	0.32	0.75	0.86
10	A₂	696	693	0.00	1.76	0.75	0.86
11	A₂	598	596	0.00	0.03	0.75	0.86
12	B₁	817	815	0.21	1.62	0.75	0.86
13	B₁	728	726	109.74	0.07	0.75	0.86
14	B₁	602	600	18.90	0.72	0.75	0.86
15	B₂	3199	3188	0.42	18.78	0.75	0.86
16	B₂	3164	3153	2.72	99.95	0.75	0.86
17	B₂	1531	1525	0.03	0.06	0.75	0.86
18	B₂	1252	1248	0.11	0.52	0.75	0.86
19	B₂	1137	1133	18.13	0.76	0.75	0.86
20	B₂	1013	1010	0.28	4.78	0.75	0.86
21	B₂	866	863	0.93	1.83	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.172
C2	1.105	0.346
C3	-1.105	0.346
C4	0.720	-0.964
C5	-0.720	-0.964
H6	2.063	0.846
H7	-2.063	0.846
H8	1.375	-1.825
H9	-1.375	-1.825

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3798	1.3798	2.2533	2.2533	2.0884	2.0884	3.2970	3.2970
C2	1.3798		2.2109	1.3654	2.2464	1.0804	3.2077	2.1878	3.2962
C3	1.3798	2.2109		2.2464	1.3654	3.2077	1.0804	3.2962	2.1878
C4	2.2533	1.3654	2.2464		1.4392	2.2542	3.3196	1.0822	2.2646
C5	2.2533	2.2464	1.3654	1.4392		3.3196	2.2542	2.2646	1.0822
H6	2.0884	1.0804	3.2077	2.2542	3.3196		4.1259	2.7589	4.3538
H7	2.0884	3.2077	1.0804	3.3196	2.2542	4.1259		4.3538	2.7589
H8	3.2970	2.1878	3.2962	1.0822	2.2646	2.7589	4.3538		2.7494
H9	3.2970	3.2962	2.1878	2.2646	1.0822	4.3538	2.7589	2.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.339	O1	C2	H6	115.647
O1	C3	C5	110.339	O1	C3	H7	115.647
C2	O1	C3	106.490	C2	C4	C5	106.416
C2	C4	H8	126.332	C3	C5	C4	106.416
C3	C5	H9	126.332	C4	C2	H6	134.014
C4	C5	H9	127.253	C5	C3	H7	134.014
C5	C4	H8	127.253

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: BLYP/aug-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	-0.281
2	C	-0.393
3	C	-0.393
4	C	-0.383
5	C	-0.383
6	H	0.595
7	H	0.595
8	H	0.321
9	H	0.321

<r²>	82.740
(<r²>)^1/2	9.096

All results from a given calculation for C4H4O (Furan)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)