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	hartrees
Energy at 0K	-227.350082
Energy at 298.15K
HF Energy	-227.350082
Nuclear repulsion energy	160.876876

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	3507	3165	0.07	154.95	0.12	0.21
2	A₁	3461	3124	0.07	32.38	0.23	0.37
3	A₁	1630	1472	17.87	41.25	0.24	0.38
4	A₁	1517	1369	9.11	13.59	0.42	0.59
5	A₁	1260	1138	0.10	21.50	0.41	0.58
6	A₁	1103	996	18.69	10.02	0.14	0.25
7	A₁	1066	963	24.21	1.85	0.65	0.79
8	A₁	955	862	44.07	0.53	0.49	0.66
9	A₂	1086	980	0.00	3.01	0.75	0.86
10	A₂	903	815	0.00	2.68	0.75	0.86
11	A₂	676	610	0.00	0.29	0.75	0.86
12	B₁	1065	961	0.02	0.79	0.75	0.86
13	B₁	886	800	124.79	1.33	0.75	0.86
14	B₁	658	594	44.53	3.86	0.75	0.86
15	B₂	3497	3156	0.51	17.51	0.75	0.86
16	B₂	3449	3113	3.26	80.22	0.75	0.86
17	B₂	1731	1562	4.31	1.04	0.75	0.86
18	B₂	1408	1271	0.93	0.10	0.75	0.86
19	B₂	1276	1152	18.17	2.95	0.75	0.86
20	B₂	1130	1020	1.19	5.59	0.75	0.86
21	B₂	987	891	0.42	3.93	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.158
C2	1.109	0.337
C3	-1.109	0.337
C4	0.725	-0.946
C5	-0.725	-0.946
H6	2.056	0.819
H7	-2.056	0.819
H8	1.360	-1.801
H9	-1.360	-1.801

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3802	1.3802	2.2258	2.2258	2.0834	2.0834	3.2566	3.2566
C2	1.3802		2.2189	1.3397	2.2388	1.0617	3.2015	2.1527	3.2663
C3	1.3802	2.2189		2.2388	1.3397	3.2015	1.0617	3.2663	2.1527
C4	2.2258	1.3397	2.2388		1.4500	2.2104	3.2935	1.0646	2.2531
C5	2.2258	2.2388	1.3397	1.4500		3.2935	2.2104	2.2531	1.0646
H6	2.0834	1.0617	3.2015	2.2104	3.2935		4.1112	2.7107	4.3044
H7	2.0834	3.2015	1.0617	3.2935	2.2104	4.1112		4.3044	2.7107
H8	3.2566	2.1527	3.2663	1.0646	2.2531	2.7107	4.3044		2.7194
H9	3.2566	3.2663	2.1527	2.2531	1.0646	4.3044	2.7107	2.7194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.826	O1	C2	H6	116.516
O1	C3	C5	109.826	O1	C3	H7	116.516
C2	O1	C3	106.996	C2	C4	C5	106.676
C2	C4	H8	126.726	C3	C5	C4	106.676
C3	C5	H9	126.726	C4	C2	H6	133.658
C4	C5	H9	126.597	C5	C3	H7	133.658
C5	C4	H8	126.597

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: HF/3-21G*

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	-0.645
2	C	0.141
3	C	0.141
4	C	-0.340
5	C	-0.340
6	H	0.271
7	H	0.271
8	H	0.250
9	H	0.250

<r²>	81.485
(<r²>)^1/2	9.027

All results from a given calculation for C4H4O (Furan)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)