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	hartrees
Energy at 0K	-228.655344
Energy at 298.15K
HF Energy	-228.655344
Nuclear repulsion energy	159.715806

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	3363	3218	0.08	163.50	0.12	0.21
2	A₁	3325	3181	0.00	27.92	0.29	0.45
3	A₁	1506	1441	9.19	33.68	0.26	0.41
4	A₁	1416	1354	10.41	11.64	0.47	0.64
5	A₁	1173	1123	0.02	20.49	0.40	0.57
6	A₁	1088	1041	1.80	9.68	0.13	0.24
7	A₁	1017	973	29.13	2.30	0.20	0.34
8	A₁	886	848	25.87	0.84	0.54	0.70
9	A₂	937	896	0.00	1.25	0.75	0.86
10	A₂	781	747	0.00	1.97	0.75	0.86
11	A₂	627	600	0.00	0.07	0.75	0.86
12	B₁	910	870	0.01	0.00	0.75	0.86
13	B₁	786	752	130.77	1.15	0.75	0.86
14	B₁	623	596	26.09	2.86	0.75	0.86
15	B₂	3353	3207	0.01	16.17	0.75	0.86
16	B₂	3313	3170	1.67	83.23	0.75	0.86
17	B₂	1601	1532	2.56	0.15	0.75	0.86
18	B₂	1303	1247	1.39	0.25	0.75	0.86
19	B₂	1196	1144	19.63	2.31	0.75	0.86
20	B₂	1056	1011	0.10	4.19	0.75	0.86
21	B₂	911	871	0.01	3.73	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.174
C2	1.114	0.340
C3	-1.114	0.340
C4	0.720	-0.958
C5	-0.720	-0.958
H6	2.068	0.829
H7	-2.068	0.829
H8	1.360	-1.821
H9	-1.360	-1.821

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3911	1.3911	2.2503	2.2503	2.0962	2.0962	3.2891	3.2891
C2	1.3911		2.2274	1.3568	2.2469	1.0719	3.2187	2.1751	3.2850
C3	1.3911	2.2274		2.2469	1.3568	3.2187	1.0719	3.2850	2.1751
C4	2.2503	1.3568	2.2469		1.4400	2.2385	3.3114	1.0743	2.2521
C5	2.2503	2.2469	1.3568	1.4400		3.3114	2.2385	2.2521	1.0743
H6	2.0962	1.0719	3.2187	2.2385	3.3114		4.1353	2.7428	4.3328
H7	2.0962	3.2187	1.0719	3.3114	2.2385	4.1353		4.3328	2.7428
H8	3.2891	2.1751	3.2850	1.0743	2.2521	2.7428	4.3328		2.7206
H9	3.2891	3.2850	2.1751	2.2521	1.0743	4.3328	2.7428	2.7206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.947	O1	C2	H6	116.053
O1	C3	C5	109.947	O1	C3	H7	116.053
C2	O1	C3	106.374	C2	C4	C5	106.866
C2	C4	H8	126.549	C3	C5	C4	106.866
C3	C5	H9	126.549	C4	C2	H6	134.000
C4	C5	H9	126.585	C5	C3	H7	134.000
C5	C4	H8	126.585

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B1B95/3-21G

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	-0.487
2	C	0.059
3	C	0.059
4	C	-0.281
5	C	-0.281
6	H	0.246
7	H	0.246
8	H	0.219
9	H	0.219

<r²>	82.059
(<r²>)^1/2	9.059

All results from a given calculation for C4H4O (Furan)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₄H₄O (Furan)