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	hartrees
Energy at 0K	-229.963871
Energy at 298.15K
HF Energy	-229.963871
Nuclear repulsion energy	161.064124

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	3320	3320	0.07	218.46	0.11	0.20
2	A₁	3292	3292	0.41	35.35	0.24	0.39
3	A₁	1546	1546	24.93	72.86	0.09	0.17
4	A₁	1435	1435	1.84	17.26	0.31	0.48
5	A₁	1178	1178	1.68	35.41	0.12	0.21
6	A₁	1108	1108	18.90	4.75	0.15	0.26
7	A₁	1021	1021	40.75	0.85	0.35	0.51
8	A₁	890	890	13.13	0.15	0.47	0.64
9	A₂	903	903	0.00	0.61	0.75	0.86
10	A₂	765	765	0.00	0.74	0.75	0.86
11	A₂	617	617	0.00	0.08	0.75	0.86
12	B₁	882	882	1.92	1.32	0.75	0.86
13	B₁	776	776	108.17	0.03	0.75	0.86
14	B₁	630	630	24.88	0.87	0.75	0.86
15	B₂	3314	3314	0.20	12.59	0.75	0.86
16	B₂	3281	3281	1.90	96.75	0.75	0.86
17	B₂	1625	1625	0.00	0.22	0.75	0.86
18	B₂	1275	1275	1.07	0.67	0.75	0.86
19	B₂	1246	1246	18.39	0.02	0.75	0.86
20	B₂	1069	1069	2.83	4.97	0.75	0.86
21	B₂	890	890	0.77	2.66	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.155
C2	1.091	0.349
C3	-1.091	0.349
C4	0.718	-0.958
C5	-0.718	-0.958
H6	2.050	0.849
H7	-2.050	0.849
H8	1.381	-1.814
H9	-1.381	-1.814

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3559	1.3559	2.2314	2.2314	2.0730	2.0730	3.2743	3.2743
C2	1.3559		2.1818	1.3596	2.2322	1.0816	3.1807	2.1830	3.2851
C3	1.3559	2.1818		2.2322	1.3596	3.1807	1.0816	3.2851	2.1830
C4	2.2314	1.3596	2.2322		1.4364	2.2448	3.3060	1.0827	2.2671
C5	2.2314	2.2322	1.3596	1.4364		3.3060	2.2448	2.2671	1.0827
H6	2.0730	1.0816	3.1807	2.2448	3.3060		4.1007	2.7458	4.3435
H7	2.0730	3.1807	1.0816	3.3060	2.2448	4.1007		4.3435	2.7458
H8	3.2743	2.1830	3.2851	1.0827	2.2671	2.7458	4.3435		2.7621
H9	3.2743	3.2851	2.1830	2.2671	1.0827	4.3435	2.7458	2.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.519	O1	C2	H6	116.076
O1	C3	C5	110.519	O1	C3	H7	116.076
C2	O1	C3	107.141	C2	C4	C5	105.910
C2	C4	H8	126.341	C3	C5	C4	105.910
C3	C5	H9	126.341	C4	C2	H6	133.405
C4	C5	H9	127.749	C5	C3	H7	133.405
C5	C4	H8	127.749

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: M06-2X/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	-0.033
2	C	0.466
3	C	0.466
4	C	1.590
5	C	1.590
6	H	-0.968
7	H	-0.968
8	H	-1.072
9	H	-1.072

<r²>	81.508
(<r²>)^1/2	9.028

All results from a given calculation for C4H4O (Furan)

using model chemistry: M06-2X/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)