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	hartrees
Energy at 0K	-230.050349
Energy at 298.15K
HF Energy	-230.050349
Nuclear repulsion energy	161.812681

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	3304	3166	0.02	209.19	0.11	0.20
2	A₁	3277	3140	0.05	29.68	0.31	0.47
3	A₁	1532	1468	21.08	64.87	0.10	0.18
4	A₁	1432	1372	2.61	20.38	0.30	0.46
5	A₁	1177	1127	0.64	35.07	0.12	0.21
6	A₁	1108	1062	15.13	5.80	0.09	0.17
7	A₁	1025	982	40.52	1.06	0.28	0.44
8	A₁	891	854	14.09	0.14	0.64	0.78
9	A₂	903	865	0.00	0.60	0.75	0.86
10	A₂	751	719	0.00	1.49	0.75	0.86
11	A₂	621	595	0.00	0.05	0.75	0.86
12	B₁	873	837	0.29	1.79	0.75	0.86
13	B₁	770	738	110.88	0.03	0.75	0.86
14	B₁	631	605	23.47	0.81	0.75	0.86
15	B₂	3297	3159	0.18	10.43	0.75	0.86
16	B₂	3266	3130	1.99	94.27	0.75	0.86
17	B₂	1612	1545	0.01	0.15	0.75	0.86
18	B₂	1294	1240	0.35	0.53	0.75	0.86
19	B₂	1229	1178	18.29	0.07	0.75	0.86
20	B₂	1073	1028	2.43	5.14	0.75	0.86
21	B₂	896	858	0.89	2.34	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.151
C2	1.087	0.346
C3	-1.087	0.346
C4	0.714	-0.953
C5	-0.714	-0.953
H6	2.041	0.841
H7	-2.041	0.841
H8	1.370	-1.806
H9	-1.370	-1.806

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3523	1.3523	2.2224	2.2224	2.0642	2.0642	3.2593	3.2593
C2	1.3523		2.1732	1.3521	2.2204	1.0750	3.1663	2.1710	3.2660
C3	1.3523	2.1732		2.2204	1.3521	3.1663	1.0750	3.2660	2.1710
C4	2.2224	1.3521	2.2204		1.4274	2.2320	3.2875	1.0760	2.2513
C5	2.2224	2.2204	1.3521	1.4274		3.2875	2.2320	2.2513	1.0760
H6	2.0642	1.0750	3.1663	2.2320	3.2875		4.0816	2.7312	4.3175
H7	2.0642	3.1663	1.0750	3.2875	2.2320	4.0816		4.3175	2.7312
H8	3.2593	2.1710	3.2660	1.0760	2.2513	2.7312	4.3175		2.7396
H9	3.2593	3.2660	2.1710	2.2513	1.0760	4.3175	2.7312	2.7396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.525	O1	C2	H6	116.050
O1	C3	C5	110.525	O1	C3	H7	116.050
C2	O1	C3	106.931	C2	C4	C5	106.010
C2	C4	H8	126.420	C3	C5	C4	106.010
C3	C5	H9	126.420	C4	C2	H6	133.426
C4	C5	H9	127.570	C5	C3	H7	133.426
C5	C4	H8	127.570

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: mPW1PW91/aug-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	-0.264
2	C	-0.314
3	C	-0.314
4	C	-0.423
5	C	-0.423
6	H	0.543
7	H	0.543
8	H	0.326
9	H	0.326

<r²>	80.749
(<r²>)^1/2	8.986

All results from a given calculation for C4H4O (Furan)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)