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	hartrees
Energy at 0K	-229.756975
Energy at 298.15K
HF Energy	-229.756975
Nuclear repulsion energy	161.341750

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	3331	3175	0.02	192.18	0.12	0.22
2	A₁	3302	3147	0.73	29.74	0.27	0.42
3	A₁	1553	1480	20.26	31.49	0.24	0.38
4	A₁	1453	1385	2.99	13.36	0.44	0.61
5	A₁	1187	1132	0.94	25.83	0.26	0.41
6	A₁	1125	1072	14.54	7.49	0.26	0.42
7	A₁	1038	989	38.16	0.92	0.36	0.53
8	A₁	891	849	14.16	0.47	0.66	0.80
9	A₂	882	841	0.00	1.06	0.75	0.86
10	A₂	736	701	0.00	1.92	0.75	0.86
11	A₂	618	589	0.00	0.05	0.75	0.86
12	B₁	843	803	0.24	0.06	0.75	0.86
13	B₁	766	730	91.99	1.07	0.75	0.86
14	B₁	633	603	20.41	2.37	0.75	0.86
15	B₂	3325	3169	1.60	14.34	0.75	0.86
16	B₂	3291	3136	2.10	97.05	0.75	0.86
17	B₂	1636	1559	0.76	0.28	0.75	0.86
18	B₂	1301	1240	0.99	0.60	0.75	0.86
19	B₂	1257	1198	17.19	0.92	0.75	0.86
20	B₂	1085	1034	3.13	4.76	0.75	0.86
21	B₂	892	850	0.27	3.78	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.155
C2	1.088	0.348
C3	-1.088	0.348
C4	0.715	-0.958
C5	-0.715	-0.958
H6	2.043	0.851
H7	-2.043	0.851
H8	1.373	-1.815
H9	-1.373	-1.815

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3543	1.3543	2.2301	2.2301	2.0659	2.0659	3.2721	3.2721
C2	1.3543		2.1761	1.3581	2.2264	1.0796	3.1716	2.1822	3.2771
C3	1.3543	2.1761		2.2264	1.3581	3.1716	1.0796	3.2771	2.1822
C4	2.2301	1.3581	2.2264		1.4303	2.2440	3.2987	1.0811	2.2578
C5	2.2301	2.2264	1.3581	1.4303		3.2987	2.2440	2.2578	1.0811
H6	2.0659	1.0796	3.1716	2.2440	3.2987		4.0869	2.7492	4.3340
H7	2.0659	3.1716	1.0796	3.2987	2.2440	4.0869		4.3340	2.7492
H8	3.2721	2.1822	3.2771	1.0811	2.2578	2.7492	4.3340		2.7467
H9	3.2721	3.2771	2.1822	2.2578	1.0811	4.3340	2.7492	2.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.606	O1	C2	H6	115.701
O1	C3	C5	110.606	O1	C3	H7	115.701
C2	O1	C3	106.914	C2	C4	C5	105.937
C2	C4	H8	126.559	C3	C5	C4	105.937
C3	C5	H9	126.559	C4	C2	H6	133.693
C4	C5	H9	127.504	C5	C3	H7	133.693
C5	C4	H8	127.504

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBE1PBE/6-31G**

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	-0.396
2	C	0.056
3	C	0.056
4	C	-0.227
5	C	-0.227
6	H	0.190
7	H	0.190
8	H	0.180
9	H	0.180

<r²>	80.699
(<r²>)^1/2	8.983

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)