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	hartrees
Energy at 0K	-229.888638
Energy at 298.15K
HF Energy	-229.888638
Nuclear repulsion energy	159.732089

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	3253	3197	0.00	216.77	0.15	0.26
2	A₁	3221	3165	2.31	49.47	0.24	0.39
3	A₁	1478	1452	19.54	60.70	0.12	0.21
4	A₁	1388	1365	1.79	16.13	0.37	0.54
5	A₁	1142	1122	0.07	32.18	0.14	0.25
6	A₁	1075	1057	7.57	7.83	0.09	0.16
7	A₁	994	977	44.55	2.15	0.20	0.34
8	A₁	866	851	15.81	0.60	0.75	0.86
9	A₂	839	825	0.00	0.33	0.75	0.86
10	A₂	682	670	0.00	2.30	0.75	0.86
11	A₂	592	582	0.00	0.02	0.75	0.86
12	B₁	799	785	1.17	2.15	0.75	0.86
13	B₁	723	711	124.79	0.32	0.75	0.86
14	B₁	603	593	20.70	1.21	0.75	0.86
15	B₂	3247	3191	1.91	20.85	0.75	0.86
16	B₂	3210	3154	3.98	106.25	0.75	0.86
17	B₂	1556	1529	0.01	0.10	0.75	0.86
18	B₂	1256	1234	0.08	0.91	0.75	0.86
19	B₂	1167	1147	19.74	0.30	0.75	0.86
20	B₂	1033	1015	1.59	5.42	0.75	0.86
21	B₂	873	858	0.65	3.57	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.168
C2	1.104	0.349
C3	-1.104	0.349
C4	0.720	-0.966
C5	-0.720	-0.966
H6	2.061	0.855
H7	-2.061	0.855
H8	1.377	-1.828
H9	-1.377	-1.828

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3749	1.3749	2.2525	2.2525	2.0846	2.0846	3.2981	3.2981
C2	1.3749		2.2082	1.3702	2.2486	1.0821	3.2051	2.1947	3.3011
C3	1.3749	2.2082		2.2486	1.3702	3.2051	1.0821	3.3011	2.1947
C4	2.2525	1.3702	2.2486		1.4394	2.2615	3.3237	1.0843	2.2670
C5	2.2525	2.2486	1.3702	1.4394		3.3237	2.2615	2.2670	1.0843
H6	2.0846	1.0821	3.2051	2.2615	3.3237		4.1218	2.7691	4.3610
H7	2.0846	3.2051	1.0821	3.3237	2.2615	4.1218		4.3610	2.7691
H8	3.2981	2.1947	3.3011	1.0843	2.2670	2.7691	4.3610		2.7537
H9	3.2981	3.3011	2.1947	2.2670	1.0843	4.3610	2.7691	2.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.281	O1	C2	H6	115.571
O1	C3	C5	110.281	O1	C3	H7	115.571
C2	O1	C3	106.851	C2	C4	C5	106.293
C2	C4	H8	126.402	C3	C5	C4	106.293
C3	C5	H9	126.402	C4	C2	H6	134.148
C4	C5	H9	127.305	C5	C3	H7	134.148
C5	C4	H8	127.305

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B97D3/6-31+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	-0.217
2	C	-0.118
3	C	-0.118
4	C	-0.070
5	C	-0.070
6	H	0.152
7	H	0.152
8	H	0.144
9	H	0.144

<r²>	82.544
(<r²>)^1/2	9.085

All results from a given calculation for C4H4O (Furan)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)