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	hartrees
Energy at 0K	-229.996828
Energy at 298.15K
HF Energy	-229.996828
Nuclear repulsion energy	161.053246

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	3318	3318	0.03	210.77	0.11	0.20
2	A₁	3289	3289	0.09	32.90	0.28	0.43
3	A₁	1535	1535	21.91	71.62	0.11	0.19
4	A₁	1432	1432	1.44	15.60	0.37	0.54
5	A₁	1174	1174	0.67	37.00	0.11	0.19
6	A₁	1105	1105	12.96	5.75	0.13	0.22
7	A₁	1021	1021	43.36	1.38	0.26	0.41
8	A₁	887	887	13.01	0.14	0.54	0.70
9	A₂	885	885	0.00	0.43	0.75	0.86
10	A₂	736	736	0.00	1.59	0.75	0.86
11	A₂	615	615	0.00	0.06	0.75	0.86
12	B₁	857	857	0.72	1.76	0.75	0.86
13	B₁	764	764	112.48	0.03	0.75	0.86
14	B₁	627	627	23.88	0.87	0.75	0.86
15	B₂	3311	3311	0.21	12.11	0.75	0.86
16	B₂	3277	3277	2.25	95.63	0.75	0.86
17	B₂	1612	1612	0.00	0.18	0.75	0.86
18	B₂	1276	1276	0.28	0.67	0.75	0.86
19	B₂	1226	1226	17.39	0.04	0.75	0.86
20	B₂	1064	1064	2.86	5.06	0.75	0.86
21	B₂	889	889	0.87	2.31	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.156
C2	1.091	0.349
C3	-1.091	0.349
C4	0.716	-0.959
C5	-0.716	-0.959
H6	2.050	0.848
H7	-2.050	0.848
H8	1.378	-1.816
H9	-1.378	-1.816

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3567	1.3567	2.2328	2.2328	2.0734	2.0734	3.2763	3.2763
C2	1.3567		2.1815	1.3604	2.2308	1.0817	3.1806	2.1844	3.2841
C3	1.3567	2.1815		2.2308	1.3604	3.1806	1.0817	3.2841	2.1844
C4	2.2328	1.3604	2.2308		1.4328	2.2460	3.3046	1.0833	2.2635
C5	2.2328	2.2308	1.3604	1.4328		3.3046	2.2460	2.2635	1.0833
H6	2.0734	1.0817	3.1806	2.2460	3.3046		4.1009	2.7478	4.3424
H7	2.0734	3.1806	1.0817	3.3046	2.2460	4.1009		4.3424	2.7478
H8	3.2763	2.1844	3.2841	1.0833	2.2635	2.7478	4.3424		2.7568
H9	3.2763	3.2841	2.1844	2.2635	1.0833	4.3424	2.7478	2.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.519	O1	C2	H6	116.036
O1	C3	C5	110.519	O1	C3	H7	116.036
C2	O1	C3	107.018	C2	C4	C5	105.971
C2	C4	H8	126.360	C3	C5	C4	105.971
C3	C5	H9	126.360	C4	C2	H6	133.445
C4	C5	H9	127.669	C5	C3	H7	133.445
C5	C4	H8	127.669

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: mPW1PW91/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	-0.214
2	C	0.469
3	C	0.469
4	C	1.281
5	C	1.281
6	H	-0.787
7	H	-0.787
8	H	-0.857
9	H	-0.857

<r²>	81.420
(<r²>)^1/2	9.023

All results from a given calculation for C4H4O (Furan)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)