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	hartrees
Energy at 0K	-230.039926
Energy at 298.15K
HF Energy	-230.039926
Nuclear repulsion energy	159.772576

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	3210	3210	0.02	220.29	0.12	0.22
2	A₁	3180	3180	1.13	47.57	0.21	0.35
3	A₁	1453	1453	14.68	42.34	0.14	0.25
4	A₁	1366	1366	3.89	16.05	0.35	0.52
5	A₁	1129	1129	0.00	28.07	0.18	0.30
6	A₁	1047	1047	3.63	8.17	0.09	0.17
7	A₁	977	977	42.44	2.82	0.11	0.20
8	A₁	859	859	16.43	0.46	0.75	0.86
9	A₂	848	848	0.00	0.65	0.75	0.86
10	A₂	693	693	0.00	0.06	0.75	0.86
11	A₂	598	598	0.00	0.02	0.75	0.86
12	B₁	810	810	0.39	0.27	0.75	0.86
13	B₁	726	726	105.09	0.35	0.75	0.86
14	B₁	604	604	19.41	1.09	0.75	0.86
15	B₂	3204	3204	0.80	18.57	0.75	0.86
16	B₂	3169	3169	2.82	99.88	0.75	0.86
17	B₂	1533	1533	0.05	0.31	0.75	0.86
18	B₂	1254	1254	0.12	0.57	0.75	0.86
19	B₂	1141	1141	17.81	1.28	0.75	0.86
20	B₂	1015	1015	0.46	4.15	0.75	0.86
21	B₂	867	867	0.62	3.14	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.171
C2	1.105	0.347
C3	-1.105	0.347
C4	0.720	-0.964
C5	-0.720	-0.964
H6	2.063	0.847
H7	-2.063	0.847
H8	1.375	-1.826
H9	-1.375	-1.826

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3784	1.3784	2.2529	2.2529	2.0880	2.0880	3.2970	3.2970
C2	1.3784		2.2094	1.3659	2.2462	1.0809	3.2067	2.1891	3.2965
C3	1.3784	2.2094		2.2462	1.3659	3.2067	1.0809	3.2965	2.1891
C4	2.2529	1.3659	2.2462		1.4391	2.2548	3.3198	1.0826	2.2647
C5	2.2529	2.2462	1.3659	1.4391		3.3198	2.2548	2.2647	1.0826
H6	2.0880	1.0809	3.2067	2.2548	3.3198		4.1254	2.7600	4.3544
H7	2.0880	3.2067	1.0809	3.3198	2.2548	4.1254		4.3544	2.7600
H8	3.2970	2.1891	3.2965	1.0826	2.2647	2.7600	4.3544		2.7496
H9	3.2970	3.2965	2.1891	2.2647	1.0826	4.3544	2.7600	2.7496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.356	O1	C2	H6	115.681
O1	C3	C5	110.356	O1	C3	H7	115.681
C2	O1	C3	106.535	C2	C4	C5	106.377
C2	C4	H8	126.378	C3	C5	C4	106.377
C3	C5	H9	126.378	C4	C2	H6	133.964
C4	C5	H9	127.245	C5	C3	H7	133.964
C5	C4	H8	127.245

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: BLYP/Def2TZVPP

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	-0.218
2	C	-0.011
3	C	-0.011
4	C	-0.160
5	C	-0.160
6	H	0.150
7	H	0.150
8	H	0.130
9	H	0.130

<r²>	82.594
(<r²>)^1/2	9.088

All results from a given calculation for C4H4O (Furan)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄O (Furan)