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	hartrees
Energy at 0K	-229.772234
Energy at 298.15K
HF Energy	-229.772234
Nuclear repulsion energy	161.218263

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	3177	0.02	206.03	0.14	0.24
2	A₁	3296	3149	0.01	36.09	0.27	0.42
3	A₁	1540	1471	24.05	61.56	0.12	0.21
4	A₁	1442	1377	1.59	17.42	0.36	0.53
5	A₁	1179	1126	0.67	33.16	0.14	0.24
6	A₁	1117	1067	16.91	6.09	0.13	0.23
7	A₁	1031	985	44.29	1.03	0.29	0.45
8	A₁	888	848	13.13	0.81	0.61	0.75
9	A₂	888	849	0.00	0.68	0.75	0.86
10	A₂	740	707	0.00	1.58	0.75	0.86
11	A₂	613	586	0.00	0.03	0.75	0.86
12	B₁	855	817	0.03	2.15	0.75	0.86
13	B₁	763	729	128.89	0.18	0.75	0.86
14	B₁	627	599	25.51	1.20	0.75	0.86
15	B₂	3319	3171	0.06	14.29	0.75	0.86
16	B₂	3285	3138	2.19	97.37	0.75	0.86
17	B₂	1620	1548	0.03	0.19	0.75	0.86
18	B₂	1291	1234	0.96	0.92	0.75	0.86
19	B₂	1247	1191	18.05	0.06	0.75	0.86
20	B₂	1077	1029	4.62	5.36	0.75	0.86
21	B₂	889	850	0.60	4.21	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.155
C2	1.090	0.349
C3	-1.090	0.349
C4	0.715	-0.958
C5	-0.715	-0.958
H6	2.046	0.850
H7	-2.046	0.850
H8	1.375	-1.815
H9	-1.375	-1.815

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3553	1.3553	2.2307	2.2307	2.0686	2.0686	3.2720	3.2720
C2	1.3553		2.1800	1.3599	2.2291	1.0792	3.1758	2.1823	3.2797
C3	1.3553	2.1800		2.2291	1.3599	3.1758	1.0792	3.2797	2.1823
C4	2.2307	1.3599	2.2291		1.4310	2.2448	3.3007	1.0807	2.2589
C5	2.2307	2.2291	1.3599	1.4310		3.3007	2.2448	2.2589	1.0807
H6	2.0686	1.0792	3.1758	2.2448	3.3007		4.0921	2.7476	4.3360
H7	2.0686	3.1758	1.0792	3.3007	2.2448	4.0921		4.3360	2.7476
H8	3.2720	2.1823	3.2797	1.0807	2.2589	2.7476	4.3360		2.7495
H9	3.2720	3.2797	2.1823	2.2589	1.0807	4.3360	2.7476	2.7495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.477	O1	C2	H6	115.896
O1	C3	C5	110.477	O1	C3	H7	115.896
C2	O1	C3	107.074	C2	C4	C5	105.986
C2	C4	H8	126.424	C3	C5	C4	105.986
C3	C5	H9	126.424	C4	C2	H6	133.628
C4	C5	H9	127.590	C5	C3	H7	133.628
C5	C4	H8	127.590

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBE1PBE/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	-0.213
2	C	-0.148
3	C	-0.148
4	C	-0.090
5	C	-0.090
6	H	0.174
7	H	0.174
8	H	0.170
9	H	0.170

<r²>	81.315
(<r²>)^1/2	9.017

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)