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	hartrees
Energy at 0K	-229.828222
Energy at 298.15K
HF Energy	-229.828222
Nuclear repulsion energy	160.332906

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	3211	3189	0.01	233.56	0.14	0.24
2	A₁	3184	3162	0.63	31.55	0.36	0.52
3	A₁	1469	1459	15.40	38.06	0.17	0.29
4	A₁	1378	1369	2.84	11.19	0.41	0.58
5	A₁	1134	1126	0.15	28.35	0.17	0.30
6	A₁	1070	1063	6.58	8.12	0.22	0.36
7	A₁	988	981	40.12	1.68	0.20	0.33
8	A₁	858	852	13.52	0.26	0.75	0.86
9	A₂	846	840	0.00	0.37	0.75	0.86
10	A₂	695	691	0.00	0.18	0.75	0.86
11	A₂	599	595	0.00	0.01	0.75	0.86
12	B₁	806	801	0.15	0.09	0.75	0.86
13	B₁	727	722	99.98	0.54	0.75	0.86
14	B₁	611	607	18.79	1.41	0.75	0.86
15	B₂	3204	3181	0.88	12.84	0.75	0.86
16	B₂	3174	3152	2.16	108.87	0.75	0.86
17	B₂	1546	1535	0.18	0.30	0.75	0.86
18	B₂	1242	1234	0.20	0.64	0.75	0.86
19	B₂	1168	1160	16.47	0.68	0.75	0.86
20	B₂	1028	1021	2.49	4.32	0.75	0.86
21	B₂	863	857	0.37	2.80	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.166
C2	1.097	0.348
C3	-1.097	0.348
C4	0.717	-0.962
C5	-0.717	-0.962
H6	2.058	0.849
H7	-2.058	0.849
H8	1.376	-1.824
H9	-1.376	-1.824

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3685	1.3685	2.2456	2.2456	2.0818	2.0818	3.2911	3.2911
C2	1.3685		2.1942	1.3644	2.2374	1.0837	3.1944	2.1896	3.2912
C3	1.3685	2.1942		2.2374	1.3644	3.1944	1.0837	3.2912	2.1896
C4	2.2456	1.3644	2.2374		1.4330	2.2543	3.3135	1.0849	2.2627
C5	2.2456	2.2374	1.3644	1.4330		3.3135	2.2543	2.2627	1.0849
H6	2.0818	1.0837	3.1944	2.2543	3.3135		4.1153	2.7591	4.3516
H7	2.0818	3.1944	1.0837	3.3135	2.2543	4.1153		4.3516	2.7591
H8	3.2911	2.1896	3.2912	1.0849	2.2627	2.7591	4.3516		2.7515
H9	3.2911	3.2912	2.1896	2.2627	1.0849	4.3516	2.7591	2.7515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.508	O1	C2	H6	115.714
O1	C3	C5	110.508	O1	C3	H7	115.714
C2	O1	C3	106.588	C2	C4	C5	106.198
C2	C4	H8	126.380	C3	C5	C4	106.198
C3	C5	H9	126.380	C4	C2	H6	133.778
C4	C5	H9	127.422	C5	C3	H7	133.778
C5	C4	H8	127.422

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.117
2	C	-0.012
3	C	-0.012
4	C	-0.148
5	C	-0.148
6	H	0.115
7	H	0.115
8	H	0.104
9	H	0.104

<r²>	81.904
(<r²>)^1/2	9.050

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)