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	hartrees
Energy at 0K	-230.069044
Energy at 298.15K
HF Energy	-230.069044
Nuclear repulsion energy	160.251416

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	3291	3183	0.03	224.74	0.12	0.22
2	A₁	3258	3152	1.47	43.90	0.24	0.39
3	A₁	1512	1463	19.59	65.46	0.10	0.19
4	A₁	1415	1368	2.04	15.66	0.37	0.54
5	A₁	1160	1122	0.07	34.37	0.12	0.22
6	A₁	1085	1049	7.00	8.87	0.07	0.14
7	A₁	1009	976	45.99	2.30	0.18	0.30
8	A₁	869	841	13.49	0.17	0.66	0.79
9	A₂	859	831	0.00	0.34	0.75	0.86
10	A₂	719	696	0.00	1.40	0.75	0.86
11	A₂	606	587	0.00	0.04	0.75	0.86
12	B₁	829	802	0.21	1.43	0.75	0.86
13	B₁	754	730	116.18	0.04	0.75	0.86
14	B₁	614	594	19.24	0.85	0.75	0.86
15	B₂	3285	3177	1.28	18.20	0.75	0.86
16	B₂	3246	3140	3.26	103.98	0.75	0.86
17	B₂	1588	1536	0.06	0.12	0.75	0.86
18	B₂	1276	1234	0.04	0.59	0.75	0.86
19	B₂	1194	1155	18.56	0.25	0.75	0.86
20	B₂	1052	1017	1.38	5.18	0.75	0.86
21	B₂	877	848	0.90	2.37	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.164
C2	1.098	0.348
C3	-1.098	0.348
C4	0.718	-0.963
C5	-0.718	-0.963
H6	2.057	0.852
H7	-2.057	0.852
H8	1.379	-1.824
H9	-1.379	-1.824

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3682	1.3682	2.2453	2.2453	2.0808	2.0808	3.2912	3.2912
C2	1.3682		2.1964	1.3651	2.2404	1.0833	3.1954	2.1904	3.2948
C3	1.3682	2.1964		2.2404	1.3651	3.1954	1.0833	3.2948	2.1904
C4	2.2453	1.3651	2.2404		1.4368	2.2553	3.3163	1.0853	2.2674
C5	2.2453	2.2404	1.3651	1.4368		3.3163	2.2553	2.2674	1.0853
H6	2.0808	1.0833	3.1954	2.2553	3.3163		4.1144	2.7606	4.3554
H7	2.0808	3.1954	1.0833	3.3163	2.2553	4.1144		4.3554	2.7606
H8	3.2912	2.1904	3.2948	1.0853	2.2674	2.7606	4.3554		2.7582
H9	3.2912	3.2948	2.1904	2.2674	1.0853	4.3554	2.7606	2.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.460	O1	C2	H6	115.677
O1	C3	C5	110.460	O1	C3	H7	115.677
C2	O1	C3	106.773	C2	C4	C5	106.154
C2	C4	H8	126.346	C3	C5	C4	106.154
C3	C5	H9	126.346	C4	C2	H6	133.863
C4	C5	H9	127.501	C5	C3	H7	133.863
C5	C4	H8	127.501

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: TPSSh/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	-0.395
2	C	0.214
3	C	0.214
4	C	0.801
5	C	0.801
6	H	-0.413
7	H	-0.413
8	H	-0.404
9	H	-0.404

<r²>	82.069
(<r²>)^1/2	9.059

All results from a given calculation for C4H4O (Furan)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)