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	hartrees
Energy at 0K
Energy at 298.15K
HF Energy	-229.549126
Nuclear repulsion energy	160.678526

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	3334	3164	0.02	185.01	0.13	0.23
2	A₁	3303	3135	1.20	37.79	0.22	0.36
3	A₁	1539	1461	17.96	28.98	0.24	0.39
4	A₁	1444	1370	4.88	13.65	0.44	0.61
5	A₁	1181	1121	0.04	23.70	0.30	0.46
6	A₁	1108	1051	8.49	8.93	0.18	0.30
7	A₁	1032	979	39.39	1.56	0.18	0.30
8	A₁	886	841	15.69	0.56	0.72	0.83
9	A₂	845	802	0.00	1.26	0.75	0.86
10	A₂	717	680	0.00	2.18	0.75	0.86
11	A₂	606	575	0.00	0.06	0.75	0.86
12	B₁	822	780	1.24	0.29	0.75	0.86
13	B₁	758	719	85.95	0.92	0.75	0.86
14	B₁	623	591	18.54	2.24	0.75	0.86
15	B₂	3328	3159	1.95	18.26	0.75	0.86
16	B₂	3292	3124	2.55	94.06	0.75	0.86
17	B₂	1617	1535	0.53	0.10	0.75	0.86
18	B₂	1309	1242	0.37	0.69	0.75	0.86
19	B₂	1233	1170	21.16	1.39	0.75	0.86
20	B₂	1081	1026	0.72	4.08	0.75	0.86
21	B₂	893	847	0.31	3.60	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.163
C2	1.095	0.347
C3	-1.095	0.347
C4	0.717	-0.961
C5	-0.717	-0.961
H6	2.049	0.849
H7	-2.049	0.849
H8	1.373	-1.818
H9	-1.373	-1.818

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3656	1.3656	2.2409	2.2409	2.0731	2.0731	3.2817	3.2817
C2	1.3656		2.1905	1.3612	2.2347	1.0779	3.1843	2.1830	3.2832
C3	1.3656	2.1905		2.2347	1.3612	3.1843	1.0779	3.2832	2.1830
C4	2.2409	1.3612	2.2347		1.4339	2.2469	3.3054	1.0797	2.2589
C5	2.2409	2.2347	1.3612	1.4339		3.3054	2.2469	2.2589	1.0797
H6	2.0731	1.0779	3.1843	2.2469	3.3054		4.0985	2.7515	4.3386
H7	2.0731	3.1843	1.0779	3.3054	2.2469	4.0985		4.3386	2.7515
H8	3.2817	2.1830	3.2832	1.0797	2.2589	2.7515	4.3386		2.7455
H9	3.2817	3.2832	2.1830	2.2589	1.0797	4.3386	2.7515	2.7455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.534	O1	C2	H6	115.584
O1	C3	C5	110.534	O1	C3	H7	115.584
C2	O1	C3	106.656	C2	C4	C5	106.138
C2	C4	H8	126.461	C3	C5	C4	106.138
C3	C5	H9	126.461	C4	C2	H6	133.882
C4	C5	H9	127.401	C5	C3	H7	133.882
C5	C4	H8	127.401

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B2PLYP/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	-0.405
2	C	0.070
3	C	0.070
4	C	-0.200
5	C	-0.200
6	H	0.172
7	H	0.172
8	H	0.161
9	H	0.161

<r²>	81.338
(<r²>)^1/2	9.019

All results from a given calculation for C4H4O (Furan)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₄O (Furan)