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	hartrees
Energy at 0K	-229.762078
Energy at 298.15K
HF Energy	-229.762078
Nuclear repulsion energy	159.641529

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	3224	3205	0.01	235.43	0.12	0.22
2	A₁	3197	3178	0.45	28.44	0.35	0.52
3	A₁	1477	1469	16.87	34.35	0.21	0.35
4	A₁	1382	1374	1.40	8.62	0.53	0.69
5	A₁	1132	1125	0.88	27.80	0.20	0.33
6	A₁	1072	1066	7.62	8.80	0.43	0.60
7	A₁	981	975	39.98	1.91	0.38	0.55
8	A₁	853	848	10.93	0.09	0.68	0.81
9	A₂	844	839	0.00	0.92	0.75	0.86
10	A₂	692	688	0.00	2.09	0.75	0.86
11	A₂	597	593	0.00	0.02	0.75	0.86
12	B₁	799	794	0.14	0.22	0.75	0.86
13	B₁	725	721	84.21	0.95	0.75	0.86
14	B₁	610	606	14.38	2.15	0.75	0.86
15	B₂	3217	3198	0.57	13.90	0.75	0.86
16	B₂	3185	3167	2.03	116.84	0.75	0.86
17	B₂	1553	1544	0.19	0.23	0.75	0.86
18	B₂	1223	1216	0.24	1.01	0.75	0.86
19	B₂	1176	1169	15.01	0.76	0.75	0.86
20	B₂	1021	1015	4.14	5.17	0.75	0.86
21	B₂	857	852	0.15	3.07	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.170
C2	1.099	0.351
C3	-1.099	0.351
C4	0.719	-0.968
C5	-0.719	-0.968
H6	2.065	0.862
H7	-2.065	0.862
H8	1.385	-1.837
H9	-1.385	-1.837

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3704	1.3704	2.2561	2.2561	2.0883	2.0883	3.3105	3.3105
C2	1.3704		2.1977	1.3731	2.2464	1.0932	3.2052	2.2066	3.3102
C3	1.3704	2.1977		2.2464	1.3731	3.2052	1.0932	3.3102	2.2066
C4	2.2561	1.3731	2.2464		1.4384	2.2720	3.3322	1.0943	2.2764
C5	2.2561	2.2464	1.3731	1.4384		3.3322	2.2720	2.2764	1.0943
H6	2.0883	1.0932	3.2052	2.2720	3.3322		4.1308	2.7830	4.3805
H7	2.0883	3.2052	1.0932	3.3322	2.2720	4.1308		4.3805	2.7830
H8	3.3105	2.2066	3.3102	1.0943	2.2764	2.7830	4.3805		2.7702
H9	3.3105	3.3102	2.2066	2.2764	1.0943	4.3805	2.7830	2.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.640	O1	C2	H6	115.458
O1	C3	C5	110.640	O1	C3	H7	115.458
C2	O1	C3	106.615	C2	C4	C5	106.052
C2	C4	H8	126.464	C3	C5	C4	106.052
C3	C5	H9	126.464	C4	C2	H6	133.902
C4	C5	H9	127.484	C5	C3	H7	133.902
C5	C4	H8	127.484

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBEultrafine/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	-0.131
2	C	0.099
3	C	0.099
4	C	-0.025
5	C	-0.025
6	H	0.006
7	H	0.006
8	H	-0.015
9	H	-0.015

<r²>	82.342
(<r²>)^1/2	9.074

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)