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	hartrees
Energy at 0K	-230.035381
Energy at 298.15K
HF Energy	-230.035381
Nuclear repulsion energy	159.737499

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	3204	3204	0.03	215.31	0.12	0.22
2	A₁	3173	3173	0.93	49.74	0.22	0.36
3	A₁	1450	1450	15.79	62.38	0.11	0.19
4	A₁	1362	1362	3.62	21.62	0.30	0.46
5	A₁	1128	1128	0.00	32.51	0.13	0.23
6	A₁	1043	1043	3.58	8.35	0.04	0.08
7	A₁	974	974	43.50	3.53	0.15	0.26
8	A₁	857	857	16.05	0.07	0.72	0.84
9	A₂	856	856	0.00	0.31	0.75	0.86
10	A₂	696	696	0.00	1.80	0.75	0.86
11	A₂	598	598	0.00	0.03	0.75	0.86
12	B₁	818	818	0.29	1.57	0.75	0.86
13	B₁	730	730	109.45	0.08	0.75	0.86
14	B₁	602	602	18.51	0.73	0.75	0.86
15	B₂	3198	3198	0.42	18.77	0.75	0.86
16	B₂	3163	3163	2.72	100.01	0.75	0.86
17	B₂	1531	1531	0.03	0.04	0.75	0.86
18	B₂	1253	1253	0.12	0.55	0.75	0.86
19	B₂	1137	1137	18.07	0.75	0.75	0.86
20	B₂	1013	1013	0.27	4.76	0.75	0.86
21	B₂	866	866	0.93	1.71	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	2.0886	2.0886	3.2971	3.2971
C2	1.3798		2.2110	1.3653	2.2464	1.0805	3.2079	2.1878	3.2963
C3	1.3798	2.2110		2.2464	1.3653	3.2079	1.0805	3.2963	2.1878
C4	2.2533	1.3653	2.2464		1.4394	2.2542	3.3197	1.0822	2.2646
C5	2.2533	2.2464	1.3653	1.4394		3.3197	2.2542	2.2646	1.0822
H6	2.0886	1.0805	3.2079	2.2542	3.3197		4.1263	2.7589	4.3539
H7	2.0886	3.2079	1.0805	3.3197	2.2542	4.1263		4.3539	2.7589
H8	3.2971	2.1878	3.2963	1.0822	2.2646	2.7589	4.3539		2.7493
H9	3.2971	3.2963	2.1878	2.2646	1.0822	4.3539	2.7589	2.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.340	O1	C2	H6	115.655
O1	C3	C5	110.340	O1	C3	H7	115.655
C2	O1	C3	106.491	C2	C4	C5	106.415
C2	C4	H8	126.342	C3	C5	C4	106.415
C3	C5	H9	126.342	C4	C2	H6	134.006
C4	C5	H9	127.243	C5	C3	H7	134.006
C5	C4	H8	127.243

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: BLYP/daug-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	-0.669
2	C	-0.634
3	C	-0.634
4	C	-0.667
5	C	-0.667
6	H	1.034
7	H	1.034
8	H	0.601
9	H	0.601

<r²>	82.740
(<r²>)^1/2	9.096

All results from a given calculation for C4H4O (Furan)

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)