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	hartrees
Energy at 0K	-228.753542
Energy at 298.15K
HF Energy	-228.753542
Nuclear repulsion energy	158.950764

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	3332	3215	0.06	164.28	0.12	0.21
2	A₁	3294	3178	0.19	31.66	0.27	0.42
3	A₁	1486	1434	7.35	31.96	0.26	0.41
4	A₁	1400	1351	11.34	14.31	0.45	0.63
5	A₁	1167	1126	0.05	20.38	0.41	0.58
6	A₁	1066	1028	0.79	9.11	0.13	0.22
7	A₁	1001	966	24.15	3.07	0.20	0.33
8	A₁	882	851	27.88	0.92	0.41	0.58
9	A₂	921	889	0.00	1.39	0.75	0.86
10	A₂	760	734	0.00	2.04	0.75	0.86
11	A₂	626	604	0.00	0.09	0.75	0.86
12	B₁	891	860	0.01	0.01	0.75	0.86
13	B₁	773	745	117.14	1.23	0.75	0.86
14	B₁	616	594	23.34	2.85	0.75	0.86
15	B₂	3323	3206	0.10	18.38	0.75	0.86
16	B₂	3282	3167	2.07	84.17	0.75	0.86
17	B₂	1580	1525	1.99	0.09	0.75	0.86
18	B₂	1301	1256	1.27	0.26	0.75	0.86
19	B₂	1179	1137	17.42	3.14	0.75	0.86
20	B₂	1034	997	0.03	3.96	0.75	0.86
21	B₂	911	879	0.05	3.27	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.182
C2	1.120	0.340
C3	-1.120	0.340
C4	0.723	-0.962
C5	-0.723	-0.962
H6	2.076	0.830
H7	-2.076	0.830
H8	1.363	-1.827
H9	-1.363	-1.827

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.4010	1.4010	2.2628	2.2628	2.1058	2.1058	3.3040	3.3040
C2	1.4010		2.2399	1.3614	2.2568	1.0741	3.2333	2.1814	3.2964
C3	1.4010	2.2399		2.2568	1.3614	3.2333	1.0741	3.2964	2.1814
C4	2.2628	1.3614	2.2568		1.4464	2.2451	3.3236	1.0765	2.2590
C5	2.2628	2.2568	1.3614	1.4464		3.3236	2.2451	2.2590	1.0765
H6	2.1058	1.0741	3.2333	2.2451	3.3236		4.1523	2.7509	4.3463
H7	2.1058	3.2333	1.0741	3.3236	2.2451	4.1523		4.3463	2.7509
H8	3.3040	2.1814	3.2964	1.0765	2.2590	2.7509	4.3463		2.7270
H9	3.3040	3.2964	2.1814	2.2590	1.0765	4.3463	2.7509	2.7270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.987	O1	C2	H6	115.971
O1	C3	C5	109.987	O1	C3	H7	115.971
C2	O1	C3	106.141	C2	C4	C5	106.942
C2	C4	H8	126.562	C3	C5	C4	106.942
C3	C5	H9	126.562	C4	C2	H6	134.041
C4	C5	H9	126.496	C5	C3	H7	134.041
C5	C4	H8	126.496

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYPultrafine/3-21G

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	-0.472
2	C	0.076
3	C	0.076
4	C	-0.250
5	C	-0.250
6	H	0.220
7	H	0.220
8	H	0.190
9	H	0.190

<r²>	82.744
(<r²>)^1/2	9.096

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₄H₄O (Furan)