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	hartrees
Energy at 0K	-229.959343
Energy at 298.15K
HF Energy	-229.959343
Nuclear repulsion energy	161.337846

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	3319	3179	0.03	219.14	0.11	0.20
2	A₁	3290	3151	0.11	31.94	0.29	0.45
3	A₁	1541	1476	22.77	68.85	0.10	0.19
4	A₁	1435	1375	1.22	13.99	0.39	0.56
5	A₁	1175	1126	1.07	36.20	0.11	0.20
6	A₁	1107	1060	13.75	5.70	0.18	0.31
7	A₁	1020	977	42.80	1.22	0.29	0.45
8	A₁	881	844	12.34	0.18	0.53	0.69
9	A₂	873	836	0.00	0.53	0.75	0.86
10	A₂	739	708	0.00	1.11	0.75	0.86
11	A₂	614	588	0.00	0.03	0.75	0.86
12	B₁	848	812	1.30	1.48	0.75	0.86
13	B₁	759	727	108.30	0.03	0.75	0.86
14	B₁	625	599	23.75	0.82	0.75	0.86
15	B₂	3312	3173	0.31	12.11	0.75	0.86
16	B₂	3278	3140	2.25	98.02	0.75	0.86
17	B₂	1619	1551	0.00	0.18	0.75	0.86
18	B₂	1276	1222	0.36	0.66	0.75	0.86
19	B₂	1233	1181	17.80	0.03	0.75	0.86
20	B₂	1064	1019	3.07	5.22	0.75	0.86
21	B₂	883	846	0.80	2.56	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.154
C2	1.088	0.349
C3	-1.088	0.349
C4	0.715	-0.957
C5	-0.715	-0.957
H6	2.048	0.847
H7	-2.048	0.847
H8	1.377	-1.814
H9	-1.377	-1.814

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3542	1.3542	2.2288	2.2288	2.0708	2.0708	3.2716	3.2716
C2	1.3542		2.1768	1.3578	2.2262	1.0813	3.1757	2.1813	3.2790
C3	1.3542	2.1768		2.2262	1.3578	3.1757	1.0813	3.2790	2.1813
C4	2.2288	1.3578	2.2262		1.4297	2.2430	3.2995	1.0827	2.2602
C5	2.2288	2.2262	1.3578	1.4297		3.2995	2.2430	2.2602	1.0827
H6	2.0708	1.0813	3.1757	2.2430	3.2995		4.0958	2.7441	4.3367
H7	2.0708	3.1757	1.0813	3.2995	2.2430	4.0958		4.3367	2.7441
H8	3.2716	2.1813	3.2790	1.0827	2.2602	2.7441	4.3367		2.7534
H9	3.2716	3.2790	2.1813	2.2602	1.0827	4.3367	2.7441	2.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.540	O1	C2	H6	116.034
O1	C3	C5	110.540	O1	C3	H7	116.034
C2	O1	C3	106.980	C2	C4	C5	105.970
C2	C4	H8	126.343	C3	C5	C4	105.970
C3	C5	H9	126.343	C4	C2	H6	133.426
C4	C5	H9	127.686	C5	C3	H7	133.426
C5	C4	H8	127.686

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.355
2	C	0.281
3	C	0.281
4	C	0.825
5	C	0.825
6	H	-0.466
7	H	-0.466
8	H	-0.462
9	H	-0.462

<r²>	81.190
(<r²>)^1/2	9.011

All results from a given calculation for C4H4O (Furan)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)