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	hartrees
Energy at 0K	-229.977634
Energy at 298.15K
HF Energy	-229.977634
Nuclear repulsion energy	161.891497

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	3311	3174	0.02	200.04	0.14	0.25
2	A₁	3282	3146	1.96	31.39	0.29	0.45
3	A₁	1546	1482	22.14	35.47	0.19	0.32
4	A₁	1444	1384	2.23	13.77	0.41	0.58
5	A₁	1183	1134	1.04	26.59	0.21	0.35
6	A₁	1117	1071	17.83	5.73	0.25	0.39
7	A₁	1031	989	42.66	0.74	0.25	0.40
8	A₁	889	852	13.63	0.67	0.70	0.83
9	A₂	877	841	0.00	0.91	0.75	0.86
10	A₂	737	706	0.00	0.32	0.75	0.86
11	A₂	617	591	0.00	0.02	0.75	0.86
12	B₁	845	810	0.00	0.20	0.75	0.86
13	B₁	761	730	109.71	0.80	0.75	0.86
14	B₁	630	604	25.14	1.88	0.75	0.86
15	B₂	3305	3168	4.02	14.37	0.75	0.86
16	B₂	3270	3134	3.00	101.25	0.75	0.86
17	B₂	1627	1560	0.68	0.48	0.75	0.86
18	B₂	1295	1242	0.25	0.71	0.75	0.86
19	B₂	1241	1189	19.72	0.39	0.75	0.86
20	B₂	1076	1032	3.53	4.61	0.75	0.86
21	B₂	893	856	0.34	3.85	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.151
C2	1.084	0.346
C3	-1.084	0.346
C4	0.713	-0.954
C5	-0.713	-0.954
H6	2.036	0.848
H7	-2.036	0.848
H8	1.370	-1.808
H9	-1.370	-1.808

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3503	1.3503	2.2227	2.2227	2.0586	2.0586	3.2609	3.2609
C2	1.3503		2.1687	1.3522	2.2187	1.0759	3.1606	2.1732	3.2659
C3	1.3503	2.1687		2.2187	1.3522	3.1606	1.0759	3.2659	2.1732
C4	2.2227	1.3522	2.2187		1.4266	2.2354	3.2873	1.0774	2.2517
C5	2.2227	2.2187	1.3522	1.4266		3.2873	2.2354	2.2517	1.0774
H6	2.0586	1.0759	3.1606	2.2354	3.2873		4.0723	2.7382	4.3194
H7	2.0586	3.1606	1.0759	3.2873	2.2354	4.0723		4.3194	2.7382
H8	3.2609	2.1732	3.2659	1.0774	2.2517	2.7382	4.3194		2.7403
H9	3.2609	3.2659	2.1732	2.2517	1.0774	4.3194	2.7382	2.7403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.654	O1	C2	H6	115.630
O1	C3	C5	110.654	O1	C3	H7	115.630
C2	O1	C3	106.840	C2	C4	C5	105.926
C2	C4	H8	126.509	C3	C5	C4	105.926
C3	C5	H9	126.509	C4	C2	H6	133.715
C4	C5	H9	127.565	C5	C3	H7	133.715
C5	C4	H8	127.565

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B1B95/6-311G*

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	-0.224
2	C	-0.041
3	C	-0.041
4	C	-0.282
5	C	-0.282
6	H	0.224
7	H	0.224
8	H	0.211
9	H	0.211

<r²>	80.486
(<r²>)^1/2	8.971

All results from a given calculation for C4H4O (Furan)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)