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	hartrees
Energy at 0K	-229.995604
Energy at 298.15K
HF Energy	-229.995604
Nuclear repulsion energy	161.035159

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	3180	0.04	214.02	0.11	0.20
2	A₁	3289	3152	0.09	31.76	0.29	0.45
3	A₁	1536	1472	21.64	69.21	0.10	0.19
4	A₁	1431	1372	1.59	15.25	0.37	0.55
5	A₁	1173	1124	0.68	35.79	0.11	0.20
6	A₁	1105	1058	12.96	5.84	0.14	0.24
7	A₁	1020	977	43.80	1.26	0.25	0.41
8	A₁	887	850	12.97	0.18	0.61	0.76
9	A₂	874	838	0.00	0.51	0.75	0.86
10	A₂	737	706	0.00	1.43	0.75	0.86
11	A₂	616	590	0.00	0.03	0.75	0.86
12	B₁	848	813	1.03	1.76	0.75	0.86
13	B₁	760	728	112.55	0.03	0.75	0.86
14	B₁	627	600	24.34	0.81	0.75	0.86
15	B₂	3312	3174	0.21	12.07	0.75	0.86
16	B₂	3278	3141	2.20	95.98	0.75	0.86
17	B₂	1613	1546	0.00	0.20	0.75	0.86
18	B₂	1279	1226	0.28	0.61	0.75	0.86
19	B₂	1227	1175	17.43	0.05	0.75	0.86
20	B₂	1064	1020	3.14	5.27	0.75	0.86
21	B₂	889	852	0.85	2.56	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.156
C2	1.091	0.349
C3	-1.091	0.349
C4	0.716	-0.959
C5	-0.716	-0.959
H6	2.051	0.848
H7	-2.051	0.848
H8	1.379	-1.817
H9	-1.379	-1.817

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3567	1.3567	2.2329	2.2329	2.0743	2.0743	3.2771	3.2771
C2	1.3567		2.1815	1.3604	2.2308	1.0825	3.1815	2.1851	3.2848
C3	1.3567	2.1815		2.2308	1.3604	3.1815	1.0825	3.2848	2.1851
C4	2.2329	1.3604	2.2308		1.4329	2.2466	3.3054	1.0839	2.2641
C5	2.2329	2.2308	1.3604	1.4329		3.3054	2.2466	2.2641	1.0839
H6	2.0743	1.0825	3.1815	2.2466	3.3054		4.1027	2.7487	4.3437
H7	2.0743	3.1815	1.0825	3.3054	2.2466	4.1027		4.3437	2.7487
H8	3.2771	2.1851	3.2848	1.0839	2.2641	2.7487	4.3437		2.7574
H9	3.2771	3.2848	2.1851	2.2641	1.0839	4.3437	2.7487	2.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.523	O1	C2	H6	116.056
O1	C3	C5	110.523	O1	C3	H7	116.056
C2	O1	C3	107.015	C2	C4	C5	105.969
C2	C4	H8	126.371	C3	C5	C4	105.969
C3	C5	H9	126.371	C4	C2	H6	133.422
C4	C5	H9	127.659	C5	C3	H7	133.422
C5	C4	H8	127.659

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: mPW1PW91/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	0.208
3	C	0.208
4	C	0.779
5	C	0.779
6	H	-0.396
7	H	-0.396
8	H	-0.393
9	H	-0.393

<r²>	81.432
(<r²>)^1/2	9.024

All results from a given calculation for C4H4O (Furan)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)