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	hartrees
Energy at 0K	-229.833624
Energy at 298.15K
HF Energy	-229.833624
Nuclear repulsion energy	161.631884

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	3307	3173	0.02	206.97	0.12	0.22
2	A₁	3280	3147	0.01	29.06	0.28	0.43
3	A₁	1535	1473	21.19	47.61	0.15	0.25
4	A₁	1432	1374	2.76	17.31	0.36	0.53
5	A₁	1178	1131	0.47	29.19	0.18	0.30
6	A₁	1112	1067	17.80	6.14	0.13	0.23
7	A₁	1027	985	44.55	0.89	0.20	0.34
8	A₁	894	858	13.60	0.93	0.71	0.83
9	A₂	876	841	0.00	0.95	0.75	0.86
10	A₂	744	714	0.00	0.01	0.75	0.86
11	A₂	607	582	0.00	0.05	0.75	0.86
12	B₁	854	820	0.02	0.27	0.75	0.86
13	B₁	763	732	114.98	0.46	0.75	0.86
14	B₁	629	604	24.30	1.24	0.75	0.86
15	B₂	3300	3166	0.04	10.75	0.75	0.86
16	B₂	3269	3137	1.81	92.64	0.75	0.86
17	B₂	1614	1549	0.27	0.52	0.75	0.86
18	B₂	1294	1241	0.34	0.73	0.75	0.86
19	B₂	1231	1181	19.10	0.25	0.75	0.86
20	B₂	1074	1031	4.05	4.84	0.75	0.86
21	B₂	896	859	0.50	4.33	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.153
C2	1.088	0.347
C3	-1.088	0.347
C4	0.714	-0.954
C5	-0.714	-0.954
H6	2.043	0.845
H7	-2.043	0.845
H8	1.371	-1.810
H9	-1.371	-1.810

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3535	1.3535	2.2246	2.2246	2.0661	2.0661	3.2642	3.2642
C2	1.3535		2.1752	1.3538	2.2225	1.0773	3.1699	2.1754	3.2703
C3	1.3535	2.1752		2.2225	1.3538	3.1699	1.0773	3.2703	2.1754
C4	2.2246	1.3538	2.2225		1.4283	2.2365	3.2921	1.0785	2.2535
C5	2.2246	2.2225	1.3538	1.4283		3.2921	2.2365	2.2535	1.0785
H6	2.0661	1.0773	3.1699	2.2365	3.2921		4.0861	2.7384	4.3243
H7	2.0661	3.1699	1.0773	3.2921	2.2365	4.0861		4.3243	2.7384
H8	3.2642	2.1754	3.2703	1.0785	2.2535	2.7384	4.3243		2.7412
H9	3.2642	3.2703	2.1754	2.2535	1.0785	4.3243	2.7384	2.7412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.514	O1	C2	H6	115.959
O1	C3	C5	110.514	O1	C3	H7	115.959
C2	O1	C3	106.943	C2	C4	C5	106.014
C2	C4	H8	126.490	C3	C5	C4	106.014
C3	C5	H9	126.490	C4	C2	H6	133.527
C4	C5	H9	127.496	C5	C3	H7	133.527
C5	C4	H8	127.496

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBE1PBE/TZVP

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	-0.108
2	C	-0.081
3	C	-0.081
4	C	-0.134
5	C	-0.134
6	H	0.131
7	H	0.131
8	H	0.138
9	H	0.138

<r²>	80.885
(<r²>)^1/2	8.994

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBE1PBE/TZVP

States and conformations

All results from a given calculation for C₄H₄O (Furan)