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	hartrees
Energy at 0K	-227.170197
Energy at 298.15K
HF Energy	-227.170197
Nuclear repulsion energy	157.649777

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	3534	3534	5.01	104.38	0.12	0.21
2	A₁	3498	3498	21.23	23.26	0.52	0.68
3	A₁	1609	1609	3.92	14.77	0.33	0.49
4	A₁	1505	1505	13.87	17.52	0.47	0.64
5	A₁	1213	1213	0.70	23.37	0.33	0.49
6	A₁	1136	1136	0.26	10.35	0.41	0.58
7	A₁	1061	1061	10.18	1.89	0.11	0.20
8	A₁	894	894	6.29	0.18	0.44	0.61
9	A₂	922	922	0.00	1.13	0.75	0.86
10	A₂	753	753	0.00	2.33	0.75	0.86
11	A₂	626	626	0.00	0.23	0.75	0.86
12	B₁	884	884	0.15	0.98	0.75	0.86
13	B₁	776	776	43.43	0.25	0.75	0.86
14	B₁	601	601	0.83	1.45	0.75	0.86
15	B₂	3518	3518	22.40	1.85	0.75	0.86
16	B₂	3489	3489	9.94	71.71	0.75	0.86
17	B₂	1699	1699	3.14	0.14	0.75	0.86
18	B₂	1364	1364	4.08	0.35	0.75	0.86
19	B₂	1263	1263	4.65	2.36	0.75	0.86
20	B₂	1130	1130	0.86	5.78	0.75	0.86
21	B₂	912	912	0.00	3.56	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.207
C2	1.115	0.341
C3	-1.115	0.341
C4	0.723	-0.976
C5	-0.723	-0.976
H6	2.095	0.834
H7	-2.095	0.834
H8	1.379	-1.852
H9	-1.379	-1.852

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.4109	1.4109	2.2993	2.2993	2.1275	2.1275	3.3547	3.3547
C2	1.4109		2.2292	1.3746	2.2611	1.0970	3.2469	2.2089	3.3208
C3	1.4109	2.2292		2.2611	1.3746	3.2469	1.0970	3.3208	2.2089
C4	2.2993	1.3746	2.2611		1.4457	2.2715	3.3491	1.0940	2.2769
C5	2.2993	2.2611	1.3746	1.4457		3.3491	2.2715	2.2769	1.0940
H6	2.1275	1.0970	3.2469	2.2715	3.3491		4.1894	2.7796	4.3910
H7	2.1275	3.2469	1.0970	3.3491	2.2715	4.1894		4.3910	2.7796
H8	3.3547	2.2089	3.3208	1.0940	2.2769	2.7796	4.3910		2.7581
H9	3.3547	3.3208	2.2089	2.2769	1.0940	4.3910	2.7796	2.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.257	O1	C2	H6	115.489
O1	C3	C5	111.257	O1	C3	H7	115.489
C2	O1	C3	104.369	C2	C4	C5	106.558
C2	C4	H8	126.588	C3	C5	C4	106.558
C3	C5	H9	126.588	C4	C2	H6	133.254
C4	C5	H9	126.854	C5	C3	H7	133.254
C5	C4	H8	126.854

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: TPSSh/STO-3G

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	-0.118
2	C	-0.002
3	C	-0.002
4	C	-0.110
5	C	-0.110
6	H	0.089
7	H	0.089
8	H	0.082
9	H	0.082

<r²>	82.735
(<r²>)^1/2	9.096

All results from a given calculation for C4H4O (Furan)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₄H₄O (Furan)