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	hartrees
Energy at 0K	-229.952048
Energy at 298.15K
HF Energy	-229.952048
Nuclear repulsion energy	159.088824

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	3346	3219	0.00	174.07	0.12	0.22
2	A₁	3298	3173	1.12	48.88	0.18	0.31
3	A₁	1506	1449	13.04	41.24	0.26	0.42
4	A₁	1420	1366	6.20	9.86	0.54	0.70
5	A₁	1170	1126	0.06	22.77	0.39	0.56
6	A₁	1082	1041	0.23	8.09	0.14	0.25
7	A₁	999	961	36.75	5.03	0.16	0.28
8	A₁	882	848	25.48	0.93	0.63	0.78
9	A₂	919	884	0.00	1.60	0.75	0.86
10	A₂	751	723	0.00	1.70	0.75	0.86
11	A₂	619	595	0.00	0.05	0.75	0.86
12	B₁	875	841	0.87	0.05	0.75	0.86
13	B₁	769	740	108.05	0.99	0.75	0.86
14	B₁	613	590	22.54	2.40	0.75	0.86
15	B₂	3338	3211	0.34	25.12	0.75	0.86
16	B₂	3285	3160	4.18	86.14	0.75	0.86
17	B₂	1604	1543	1.38	0.18	0.75	0.86
18	B₂	1302	1252	0.87	0.35	0.75	0.86
19	B₂	1187	1142	20.22	3.28	0.75	0.86
20	B₂	1046	1006	0.15	3.79	0.75	0.86
21	B₂	899	865	0.21	3.56	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.176
C2	1.120	0.343
C3	-1.120	0.343
C4	0.722	-0.962
C5	-0.722	-0.962
H6	2.073	0.841
H7	-2.073	0.841
H8	1.365	-1.828
H9	-1.365	-1.828

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3957	1.3957	2.2563	2.2563	2.0997	2.0997	3.2993	3.2993
C2	1.3957		2.2402	1.3645	2.2574	1.0754	3.2317	2.1849	3.2998
C3	1.3957	2.2402		2.2574	1.3645	3.2317	1.0754	3.2998	2.1849
C4	2.2563	1.3645	2.2574		1.4436	2.2535	3.3261	1.0787	2.2593
C5	2.2563	2.2574	1.3645	1.4436		3.3261	2.2535	2.2593	1.0787
H6	2.0997	1.0754	3.2317	2.2535	3.3261		4.1459	2.7619	4.3526
H7	2.0997	3.2317	1.0754	3.3261	2.2535	4.1459		4.3526	2.7619
H8	3.2993	2.1849	3.2998	1.0787	2.2593	2.7619	4.3526		2.7298
H9	3.2993	3.2998	2.1849	2.2593	1.0787	4.3526	2.7619	2.7298

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.653	O1	C2	H6	115.759
O1	C3	C5	109.653	O1	C3	H7	115.759
C2	O1	C3	106.749	C2	C4	C5	106.972
C2	C4	H8	126.431	C3	C5	C4	106.972
C3	C5	H9	126.431	C4	C2	H6	134.587
C4	C5	H9	126.597	C5	C3	H7	134.587
C5	C4	H8	126.597

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYP/6-31G

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	-0.480
2	C	0.088
3	C	0.088
4	C	-0.161
5	C	-0.161
6	H	0.168
7	H	0.168
8	H	0.145
9	H	0.145

<r²>	82.666
(<r²>)^1/2	9.092

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₄H₄O (Furan)