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	hartrees
Energy at 0K	-230.042857
Energy at 298.15K
HF Energy	-230.042857
Nuclear repulsion energy	161.955153

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	3300	3300	0.01	215.89	0.11	0.20
2	A₁	3276	3276	0.14	23.99	0.38	0.55
3	A₁	1539	1539	20.99	47.70	0.13	0.23
4	A₁	1437	1437	3.22	18.35	0.31	0.48
5	A₁	1179	1179	0.66	30.69	0.16	0.28
6	A₁	1109	1109	17.98	5.81	0.11	0.20
7	A₁	1027	1027	37.55	0.63	0.24	0.38
8	A₁	895	895	14.98	0.32	0.71	0.83
9	A₂	918	918	0.00	0.55	0.75	0.86
10	A₂	763	763	0.00	0.03	0.75	0.86
11	A₂	624	624	0.00	0.04	0.75	0.86
12	B₁	886	886	0.17	0.97	0.75	0.86
13	B₁	776	776	104.75	0.18	0.75	0.86
14	B₁	633	633	24.42	1.17	0.75	0.86
15	B₂	3293	3293	0.70	7.94	0.75	0.86
16	B₂	3266	3266	1.99	95.46	0.75	0.86
17	B₂	1621	1621	0.19	0.43	0.75	0.86
18	B₂	1304	1304	0.56	0.52	0.75	0.86
19	B₂	1238	1238	18.60	0.18	0.75	0.86
20	B₂	1079	1079	2.43	5.14	0.75	0.86
21	B₂	899	899	0.70	3.21	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.150
C2	1.085	0.346
C3	-1.085	0.346
C4	0.715	-0.952
C5	-0.715	-0.952
H6	2.040	0.840
H7	-2.040	0.840
H8	1.371	-1.804
H9	-1.371	-1.804

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3501	1.3501	2.2201	2.2201	2.0629	2.0629	3.2566	3.2566
C2	1.3501		2.1700	1.3502	2.2193	1.0747	3.1633	2.1695	3.2645
C3	1.3501	2.1700		2.2193	1.3502	3.1633	1.0747	3.2645	2.1695
C4	2.2201	1.3502	2.2193		1.4296	2.2287	3.2861	1.0755	2.2531
C5	2.2201	2.2193	1.3502	1.4296		3.2861	2.2287	2.2531	1.0755
H6	2.0629	1.0747	3.1633	2.2287	3.2861		4.0790	2.7275	4.3155
H7	2.0629	3.1633	1.0747	3.2861	2.2287	4.0790		4.3155	2.7275
H8	3.2566	2.1695	3.2645	1.0755	2.2531	2.7275	4.3155		2.7420
H9	3.2566	3.2645	2.1695	2.2531	1.0755	4.3155	2.7275	2.7420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.606	O1	C2	H6	116.128
O1	C3	C5	110.606	O1	C3	H7	116.128
C2	O1	C3	106.962	C2	C4	C5	105.913
C2	C4	H8	126.486	C3	C5	C4	105.913
C3	C5	H9	126.486	C4	C2	H6	133.265
C4	C5	H9	127.601	C5	C3	H7	133.265
C5	C4	H8	127.601

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: wB97X-D/cc-pVQZ

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	-0.270
2	C	0.108
3	C	0.108
4	C	-0.176
5	C	-0.176
6	H	0.115
7	H	0.115
8	H	0.088
9	H	0.088

<r²>	80.546
(<r²>)^1/2	8.975

All results from a given calculation for C4H4O (Furan)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)