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	hartrees
Energy at 0K	-229.776811
Energy at 298.15K
HF Energy	-229.776811
Nuclear repulsion energy	159.531124

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	3225	3205	0.03	238.62	0.11	0.20
2	A₁	3196	3176	0.28	39.24	0.27	0.43
3	A₁	1470	1461	17.72	65.42	0.11	0.20
4	A₁	1375	1366	1.33	10.32	0.46	0.63
5	A₁	1129	1122	0.13	35.99	0.11	0.20
6	A₁	1063	1057	6.17	8.24	0.15	0.27
7	A₁	980	974	43.65	2.38	0.21	0.34
8	A₁	853	848	11.83	0.06	0.65	0.79
9	A₂	823	818	0.00	0.23	0.75	0.86
10	A₂	686	682	0.00	1.13	0.75	0.86
11	A₂	594	590	0.00	0.01	0.75	0.86
12	B₁	789	784	0.28	1.25	0.75	0.86
13	B₁	718	714	112.43	0.06	0.75	0.86
14	B₁	605	602	20.41	0.75	0.75	0.86
15	B₂	3219	3199	0.20	15.41	0.75	0.86
16	B₂	3185	3165	2.19	106.16	0.75	0.86
17	B₂	1543	1533	0.04	0.08	0.75	0.86
18	B₂	1226	1218	0.09	0.70	0.75	0.86
19	B₂	1162	1155	16.39	0.13	0.75	0.86
20	B₂	1018	1012	3.07	5.09	0.75	0.86
21	B₂	855	850	0.60	2.05	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.170
C2	1.102	0.351
C3	-1.102	0.351
C4	0.720	-0.968
C5	-0.720	-0.968
H6	2.068	0.858
H7	-2.068	0.858
H8	1.385	-1.835
H9	-1.385	-1.835

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3734	1.3734	2.2561	2.2561	2.0919	2.0919	3.3090	3.3090
C2	1.3734		2.2040	1.3730	2.2487	1.0912	3.2106	2.2039	3.3108
C3	1.3734	2.2040		2.2487	1.3730	3.2106	1.0912	3.3108	2.2039
C4	2.2561	1.3730	2.2487		1.4391	2.2697	3.3324	1.0928	2.2760
C5	2.2561	2.2487	1.3730	1.4391		3.3324	2.2697	2.2760	1.0928
H6	2.0919	1.0912	3.2106	2.2697	3.3324		4.1367	2.7779	4.3788
H7	2.0919	3.2106	1.0912	3.3324	2.2697	4.1367		4.3788	2.7779
H8	3.3090	2.2039	3.3108	1.0928	2.2760	2.7779	4.3788		2.7697
H9	3.3090	3.3108	2.2039	2.2760	1.0928	4.3788	2.7779	2.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.468	O1	C2	H6	115.682
O1	C3	C5	110.468	O1	C3	H7	115.682
C2	O1	C3	106.716	C2	C4	C5	106.174
C2	C4	H8	126.325	C3	C5	C4	106.174
C3	C5	H9	126.325	C4	C2	H6	133.850
C4	C5	H9	127.501	C5	C3	H7	133.850
C5	C4	H8	127.501

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.321
2	C	0.193
3	C	0.193
4	C	0.968
5	C	0.968
6	H	-0.507
7	H	-0.507
8	H	-0.494
9	H	-0.494

<r²>	82.825
(<r²>)^1/2	9.101

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)