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	hartrees
Energy at 0K	-228.607579
Energy at 298.15K
HF Energy	-228.607579
Nuclear repulsion energy	157.974347

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	3281	3225	0.11	171.94	0.12	0.22
2	A₁	3240	3185	1.42	33.22	0.28	0.43
3	A₁	1448	1423	5.80	31.59	0.26	0.41
4	A₁	1365	1342	11.18	12.08	0.48	0.65
5	A₁	1138	1119	0.13	19.97	0.41	0.58
6	A₁	1052	1034	0.05	9.89	0.13	0.23
7	A₁	975	958	18.99	3.44	0.19	0.32
8	A₁	856	841	26.67	1.30	0.30	0.46
9	A₂	872	857	0.00	1.29	0.75	0.86
10	A₂	712	700	0.00	1.63	0.75	0.86
11	A₂	608	597	0.00	0.07	0.75	0.86
12	B₁	840	825	0.39	0.05	0.75	0.86
13	B₁	739	726	125.88	1.14	0.75	0.86
14	B₁	599	589	20.24	2.83	0.75	0.86
15	B₂	3270	3215	1.03	19.43	0.75	0.86
16	B₂	3228	3173	2.78	88.93	0.75	0.86
17	B₂	1536	1510	1.73	0.08	0.75	0.86
18	B₂	1266	1244	1.21	0.28	0.75	0.86
19	B₂	1143	1123	17.49	3.46	0.75	0.86
20	B₂	993	976	0.11	3.63	0.75	0.86
21	B₂	891	875	0.05	2.71	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.193
C2	1.127	0.340
C3	-1.127	0.340
C4	0.725	-0.969
C5	-0.725	-0.969
H6	2.086	0.834
H7	-2.086	0.834
H8	1.367	-1.838
H9	-1.367	-1.838

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.4134	1.4134	2.2802	2.2802	2.1165	2.1165	3.3255	3.3255
C2	1.4134		2.2541	1.3695	2.2679	1.0784	3.2506	2.1920	3.3116
C3	1.4134	2.2541		2.2679	1.3695	3.2506	1.0784	3.3116	2.1920
C4	2.2802	1.3695	2.2679		1.4497	2.2588	3.3391	1.0810	2.2653
C5	2.2802	2.2679	1.3695	1.4497		3.3391	2.2588	2.2653	1.0810
H6	2.1165	1.0784	3.2506	2.2588	3.3391		4.1716	2.7675	4.3661
H7	2.1165	3.2506	1.0784	3.3391	2.2588	4.1716		4.3661	2.7675
H8	3.3255	2.1920	3.3116	1.0810	2.2653	2.7675	4.3661		2.7338
H9	3.3255	3.3116	2.1920	2.2653	1.0810	4.3661	2.7675	2.7338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.035	O1	C2	H6	115.642
O1	C3	C5	110.035	O1	C3	H7	115.642
C2	O1	C3	105.773	C2	C4	C5	107.078
C2	C4	H8	126.487	C3	C5	C4	107.078
C3	C5	H9	126.487	C4	C2	H6	134.323
C4	C5	H9	126.434	C5	C3	H7	134.323
C5	C4	H8	126.434

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B97D3/3-21G

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	-0.451
2	C	0.056
3	C	0.056
4	C	-0.255
5	C	-0.255
6	H	0.227
7	H	0.227
8	H	0.198
9	H	0.198

<r²>	83.461
(<r²>)^1/2	9.136

All results from a given calculation for C4H4O (Furan)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₄H₄O (Furan)