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	hartrees
Energy at 0K	-229.791293
Energy at 298.15K
HF Energy	-229.791293
Nuclear repulsion energy	161.197922

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	3325	3174	0.02	204.80	0.14	0.25
2	A₁	3295	3146	0.06	38.82	0.25	0.41
3	A₁	1538	1468	24.13	62.22	0.12	0.21
4	A₁	1440	1375	1.58	17.47	0.36	0.53
5	A₁	1178	1125	0.58	33.13	0.14	0.24
6	A₁	1114	1064	16.47	6.34	0.12	0.21
7	A₁	1030	984	44.80	1.10	0.29	0.44
8	A₁	888	848	13.27	0.80	0.60	0.75
9	A₂	888	848	0.00	0.68	0.75	0.86
10	A₂	739	705	0.00	1.63	0.75	0.86
11	A₂	613	585	0.00	0.04	0.75	0.86
12	B₁	854	816	0.02	2.18	0.75	0.86
13	B₁	762	728	127.76	0.18	0.75	0.86
14	B₁	627	599	25.50	1.19	0.75	0.86
15	B₂	3319	3169	0.12	15.45	0.75	0.86
16	B₂	3284	3135	2.35	97.37	0.75	0.86
17	B₂	1618	1545	0.02	0.18	0.75	0.86
18	B₂	1291	1233	0.76	0.92	0.75	0.86
19	B₂	1243	1186	18.44	0.06	0.75	0.86
20	B₂	1076	1027	4.30	5.39	0.75	0.86
21	B₂	890	850	0.62	4.16	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.155
C2	1.091	0.349
C3	-1.091	0.349
C4	0.715	-0.958
C5	-0.715	-0.958
H6	2.046	0.849
H7	-2.046	0.849
H8	1.374	-1.814
H9	-1.374	-1.814

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3560	1.3560	2.2307	2.2307	2.0691	2.0691	3.2719	3.2719
C2	1.3560		2.1811	1.3598	2.2294	1.0789	3.1766	2.1820	3.2797
C3	1.3560	2.1811		2.2294	1.3598	3.1766	1.0789	3.2797	2.1820
C4	2.2307	1.3598	2.2294		1.4310	2.2446	3.3008	1.0805	2.2585
C5	2.2307	2.2294	1.3598	1.4310		3.3008	2.2446	2.2585	1.0805
H6	2.0691	1.0789	3.1766	2.2446	3.3008		4.0928	2.7474	4.3356
H7	2.0691	3.1766	1.0789	3.3008	2.2446	4.0928		4.3356	2.7474
H8	3.2719	2.1820	3.2797	1.0805	2.2585	2.7474	4.3356		2.7487
H9	3.2719	3.2797	2.1820	2.2585	1.0805	4.3356	2.7474	2.7487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.449	O1	C2	H6	115.906
O1	C3	C5	110.449	O1	C3	H7	115.906
C2	O1	C3	107.078	C2	C4	C5	106.012
C2	C4	H8	126.417	C3	C5	C4	106.012
C3	C5	H9	126.417	C4	C2	H6	133.645
C4	C5	H9	127.571	C5	C3	H7	133.645
C5	C4	H8	127.571

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.219
2	C	-0.138
3	C	-0.138
4	C	-0.089
5	C	-0.089
6	H	0.170
7	H	0.170
8	H	0.166
9	H	0.166

<r²>	81.336
(<r²>)^1/2	9.019

All results from a given calculation for C4H4O (Furan)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)