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	hartrees
Energy at 0K	-229.974114
Energy at 298.15K
HF Energy	-229.974114
Nuclear repulsion energy	158.910450

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	3214	3214	0.03	218.98	0.12	0.22
2	A₁	3181	3181	0.90	55.30	0.20	0.34
3	A₁	1449	1449	16.60	68.41	0.11	0.20
4	A₁	1359	1359	2.30	15.92	0.36	0.53
5	A₁	1121	1121	0.00	34.45	0.13	0.22
6	A₁	1041	1041	3.18	8.74	0.06	0.12
7	A₁	968	968	45.19	3.79	0.15	0.26
8	A₁	852	852	14.41	0.05	0.75	0.85
9	A₂	844	844	0.00	0.29	0.75	0.86
10	A₂	692	692	0.00	1.45	0.75	0.86
11	A₂	592	592	0.00	0.04	0.75	0.86
12	B₁	805	805	0.12	1.32	0.75	0.86
13	B₁	720	720	110.05	0.06	0.75	0.86
14	B₁	598	598	19.82	0.79	0.75	0.86
15	B₂	3209	3209	0.35	21.18	0.75	0.86
16	B₂	3170	3170	2.92	103.67	0.75	0.86
17	B₂	1525	1525	0.09	0.06	0.75	0.86
18	B₂	1230	1230	0.04	0.66	0.75	0.86
19	B₂	1132	1132	17.36	0.51	0.75	0.86
20	B₂	1006	1006	0.74	4.92	0.75	0.86
21	B₂	858	858	0.83	1.81	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	2.074	0.856
H7	-2.074	0.856
H8	1.385	-1.837
H9	-1.385	-1.837

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3837	1.3837	2.2646	2.2646	2.0983	2.0983	3.3162	3.3162
C2	1.3837		2.2196	1.3753	2.2585	1.0887	3.2235	2.2039	3.3177
C3	1.3837	2.2196		2.2585	1.3753	3.2235	1.0887	3.3177	2.2039
C4	2.2646	1.3753	2.2585		1.4459	2.2712	3.3399	1.0910	2.2796
C5	2.2646	2.2585	1.3753	1.4459		3.3399	2.2712	2.2796	1.0910
H6	2.0983	1.0887	3.2235	2.2712	3.3399		4.1474	2.7793	4.3836
H7	2.0983	3.2235	1.0887	3.3399	2.2712	4.1474		4.3836	2.7793
H8	3.3162	2.2039	3.3177	1.0910	2.2796	2.7793	4.3836		2.7708
H9	3.3162	3.3177	2.2039	2.2796	1.0910	4.3836	2.7793	2.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.334	O1	C2	H6	115.625
O1	C3	C5	110.334	O1	C3	H7	115.625
C2	O1	C3	106.657	C2	C4	C5	106.337
C2	C4	H8	126.275	C3	C5	C4	106.337
C3	C5	H9	126.275	C4	C2	H6	134.041
C4	C5	H9	127.388	C5	C3	H7	134.041
C5	C4	H8	127.388

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: BLYP/daug-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	-0.100
2	C	0.378
3	C	0.378
4	C	2.128
5	C	2.128
6	H	-1.146
7	H	-1.146
8	H	-1.310
9	H	-1.310

<r²>	83.493
(<r²>)^1/2	9.137

All results from a given calculation for C4H4O (Furan)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)