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	hartrees
Energy at 0K	-230.000494
Energy at 298.15K
HF Energy	-230.000494
Nuclear repulsion energy	161.614310

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	3158	0.01	199.79	0.14	0.25
2	A₁	3274	3131	0.45	25.82	0.34	0.50
3	A₁	1540	1473	21.26	38.64	0.19	0.32
4	A₁	1435	1373	2.63	15.21	0.40	0.57
5	A₁	1177	1126	0.91	26.80	0.23	0.37
6	A₁	1110	1062	20.05	5.33	0.21	0.35
7	A₁	1026	981	41.60	0.54	0.23	0.37
8	A₁	897	858	14.68	0.64	0.71	0.83
9	A₂	907	867	0.00	0.86	0.75	0.86
10	A₂	759	726	0.00	0.28	0.75	0.86
11	A₂	622	595	0.00	0.02	0.75	0.86
12	B₁	878	840	0.13	0.49	0.75	0.86
13	B₁	773	740	106.77	0.77	0.75	0.86
14	B₁	632	604	26.78	1.96	0.75	0.86
15	B₂	3294	3151	1.43	10.84	0.75	0.86
16	B₂	3263	3121	2.42	97.94	0.75	0.86
17	B₂	1623	1552	0.72	0.56	0.75	0.86
18	B₂	1294	1238	0.34	0.65	0.75	0.86
19	B₂	1238	1184	19.02	0.34	0.75	0.86
20	B₂	1075	1028	3.42	5.21	0.75	0.86
21	B₂	900	861	0.37	4.19	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.152
C2	1.087	0.347
C3	-1.087	0.347
C4	0.716	-0.955
C5	-0.716	-0.955
H6	2.042	0.845
H7	-2.042	0.845
H8	1.373	-1.809
H9	-1.373	-1.809

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3526	1.3526	2.2253	2.2253	2.0645	2.0645	3.2644	3.2644
C2	1.3526		2.1738	1.3536	2.2239	1.0769	3.1679	2.1753	3.2715
C3	1.3526	2.1738		2.2239	1.3536	3.1679	1.0769	3.2715	2.1753
C4	2.2253	1.3536	2.2239		1.4322	2.2355	3.2932	1.0781	2.2575
C5	2.2253	2.2239	1.3536	1.4322		3.2932	2.2355	2.2575	1.0781
H6	2.0645	1.0769	3.1679	2.2355	3.2932		4.0831	2.7375	4.3254
H7	2.0645	3.1679	1.0769	3.2932	2.2355	4.0831		4.3254	2.7375
H8	3.2644	2.1753	3.2715	1.0781	2.2575	2.7375	4.3254		2.7469
H9	3.2644	3.2715	2.1753	2.2575	1.0781	4.3254	2.7375	2.7469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.631	O1	C2	H6	115.909
O1	C3	C5	110.631	O1	C3	H7	115.909
C2	O1	C3	106.943	C2	C4	C5	105.897
C2	C4	H8	126.534	C3	C5	C4	105.897
C3	C5	H9	126.534	C4	C2	H6	133.460
C4	C5	H9	127.569	C5	C3	H7	133.460
C5	C4	H8	127.569

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: wB97X-D/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	-0.222
2	C	0.058
3	C	0.058
4	C	-0.192
5	C	-0.192
6	H	0.127
7	H	0.127
8	H	0.117
9	H	0.117

<r²>	80.736
(<r²>)^1/2	8.985

All results from a given calculation for C4H4O (Furan)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)