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	hartrees
Energy at 0K	-230.038215
Energy at 298.15K
HF Energy	-230.038215
Nuclear repulsion energy	160.543470

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	3302	3179	0.04	199.66	0.15	0.26
2	A₁	3270	3148	0.38	47.42	0.23	0.37
3	A₁	1515	1459	22.44	62.83	0.11	0.20
4	A₁	1421	1368	2.30	20.76	0.33	0.50
5	A₁	1166	1123	0.10	31.40	0.15	0.27
6	A₁	1090	1050	13.27	7.56	0.06	0.12
7	A₁	1017	979	46.75	1.62	0.23	0.37
8	A₁	883	850	14.91	0.81	0.63	0.77
9	A₂	882	849	0.00	0.61	0.75	0.86
10	A₂	728	701	0.00	2.11	0.75	0.86
11	A₂	609	586	0.00	0.03	0.75	0.86
12	B₁	846	814	0.02	2.65	0.75	0.86
13	B₁	756	727	123.09	0.19	0.75	0.86
14	B₁	618	595	23.92	1.25	0.75	0.86
15	B₂	3296	3173	0.30	19.11	0.75	0.86
16	B₂	3259	3137	2.94	97.21	0.75	0.86
17	B₂	1598	1538	0.00	0.15	0.75	0.86
18	B₂	1290	1242	0.23	0.90	0.75	0.86
19	B₂	1210	1165	19.89	0.16	0.75	0.86
20	B₂	1064	1024	2.12	5.74	0.75	0.86
21	B₂	888	855	0.76	4.20	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.161
C2	1.098	0.348
C3	-1.098	0.348
C4	0.718	-0.961
C5	-0.718	-0.961
H6	2.053	0.849
H7	-2.053	0.849
H8	1.375	-1.819
H9	-1.375	-1.819

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3657	1.3657	2.2400	2.2400	2.0766	2.0766	3.2818	3.2818
C2	1.3657		2.1951	1.3627	2.2385	1.0787	3.1901	2.1848	3.2879
C3	1.3657	2.1951		2.2385	1.3627	3.1901	1.0787	3.2879	2.1848
C4	2.2400	1.3627	2.2385		1.4368	2.2484	3.3098	1.0806	2.2625
C5	2.2400	2.2385	1.3627	1.4368		3.3098	2.2484	2.2625	1.0806
H6	2.0766	1.0787	3.1901	2.2484	3.3098		4.1061	2.7524	4.3437
H7	2.0766	3.1901	1.0787	3.3098	2.2484	4.1061		4.3437	2.7524
H8	3.2818	2.1848	3.2879	1.0806	2.2625	2.7524	4.3437		2.7501
H9	3.2818	3.2879	2.1848	2.2625	1.0806	4.3437	2.7524	2.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.367	O1	C2	H6	115.831
O1	C3	C5	110.367	O1	C3	H7	115.831
C2	O1	C3	106.957	C2	C4	C5	106.155
C2	C4	H8	126.423	C3	C5	C4	106.155
C3	C5	H9	126.423	C4	C2	H6	133.803
C4	C5	H9	127.422	C5	C3	H7	133.803
C5	C4	H8	127.422

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYPultrafine/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	-0.256
2	C	-0.087
3	C	-0.087
4	C	-0.065
5	C	-0.065
6	H	0.144
7	H	0.144
8	H	0.136
9	H	0.136

<r²>	82.004
(<r²>)^1/2	9.056

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)