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	hartrees
Energy at 0K	-229.972617
Energy at 298.15K
HF Energy	-229.972617
Nuclear repulsion energy	158.882106

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	3212	3206	0.04	224.84	0.12	0.22
2	A₁	3179	3173	0.89	51.49	0.22	0.36
3	A₁	1449	1446	16.30	66.35	0.11	0.19
4	A₁	1358	1356	2.43	15.18	0.38	0.55
5	A₁	1120	1118	0.00	33.61	0.13	0.24
6	A₁	1041	1039	3.33	8.88	0.07	0.13
7	A₁	967	965	45.54	3.51	0.15	0.26
8	A₁	852	851	14.47	0.09	0.75	0.85
9	A₂	819	818	0.00	0.20	0.75	0.86
10	A₂	681	680	0.00	1.33	0.75	0.86
11	A₂	592	591	0.00	0.00	0.75	0.86
12	B₁	786	784	0.13	1.67	0.75	0.86
13	B₁	715	713	111.47	0.07	0.75	0.86
14	B₁	598	596	20.65	0.80	0.75	0.86
15	B₂	3206	3200	0.35	20.22	0.75	0.86
16	B₂	3168	3162	2.87	103.13	0.75	0.86
17	B₂	1525	1522	0.07	0.08	0.75	0.86
18	B₂	1234	1232	0.05	0.65	0.75	0.86
19	B₂	1133	1131	17.78	0.52	0.75	0.86
20	B₂	1006	1004	0.87	5.21	0.75	0.86
21	B₂	858	856	0.82	2.12	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.176
C2	1.110	0.350
C3	-1.110	0.350
C4	0.723	-0.970
C5	-0.723	-0.970
H6	2.075	0.856
H7	-2.075	0.856
H8	1.385	-1.838
H9	-1.385	-1.838

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3837	1.3837	2.2649	2.2649	2.0997	2.0997	3.3176	3.3176
C2	1.3837		2.2195	1.3754	2.2586	1.0899	3.2248	2.2053	3.3186
C3	1.3837	2.2195		2.2586	1.3754	3.2248	1.0899	3.3186	2.2053
C4	2.2649	1.3754	2.2586		1.4460	2.2719	3.3411	1.0920	2.2802
C5	2.2649	2.2586	1.3754	1.4460		3.3411	2.2719	2.2802	1.0920
H6	2.0997	1.0899	3.2248	2.2719	3.3411		4.1503	2.7807	4.3855
H7	2.0997	3.2248	1.0899	3.3411	2.2719	4.1503		4.3855	2.7807
H8	3.3176	2.2053	3.3186	1.0920	2.2802	2.7807	4.3855		2.7710
H9	3.3176	3.3186	2.2053	2.2802	1.0920	4.3855	2.7807	2.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.346	O1	C2	H6	115.669
O1	C3	C5	110.346	O1	C3	H7	115.669
C2	O1	C3	106.647	C2	C4	C5	106.331
C2	C4	H8	126.318	C3	C5	C4	106.331
C3	C5	H9	126.318	C4	C2	H6	133.985
C4	C5	H9	127.351	C5	C3	H7	133.985
C5	C4	H8	127.351

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: BLYP/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	-0.268
2	C	0.228
3	C	0.228
4	C	1.201
5	C	1.201
6	H	-0.654
7	H	-0.654
8	H	-0.641
9	H	-0.641

<r²>	83.520
(<r²>)^1/2	9.139

All results from a given calculation for C4H4O (Furan)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)