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	hartrees
Energy at 0K	-229.985627
Energy at 298.15K
HF Energy	-229.985627
Nuclear repulsion energy	158.375364

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	3340	3210	0.34	171.36	0.13	0.22
2	A₁	3296	3168	0.39	32.93	0.21	0.35
3	A₁	1491	1433	15.03	52.10	0.26	0.41
4	A₁	1404	1349	5.17	10.80	0.38	0.55
5	A₁	1155	1110	0.70	24.28	0.29	0.45
6	A₁	1076	1035	0.29	9.57	0.12	0.21
7	A₁	990	951	52.96	5.34	0.23	0.37
8	A₁	872	838	19.88	2.03	0.73	0.84
9	A₂	926	890	0.00	0.32	0.75	0.86
10	A₂	751	722	0.00	2.47	0.75	0.86
11	A₂	616	592	0.00	0.01	0.75	0.86
12	B₁	883	849	1.35	4.02	0.75	0.86
13	B₁	768	738	174.61	0.69	0.75	0.86
14	B₁	605	581	25.82	3.41	0.75	0.86
15	B₂	3329	3200	1.02	16.39	0.75	0.86
16	B₂	3282	3154	3.99	74.66	0.75	0.86
17	B₂	1579	1517	0.90	0.41	0.75	0.86
18	B₂	1283	1234	0.75	0.50	0.75	0.86
19	B₂	1185	1139	27.08	1.66	0.75	0.86
20	B₂	1039	999	1.64	3.96	0.75	0.86
21	B₂	890	855	0.04	6.87	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.181
C2	1.123	0.347
C3	-1.123	0.347
C4	0.725	-0.970
C5	-0.725	-0.970
H6	2.079	0.845
H7	-2.079	0.845
H8	1.374	-1.834
H9	-1.374	-1.834

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3986	1.3986	2.2698	2.2698	2.1055	2.1055	3.3129	3.3129
C2	1.3986		2.2455	1.3756	2.2691	1.0780	3.2399	2.1952	3.3147
C3	1.3986	2.2455		2.2691	1.3756	3.2399	1.0780	3.3147	2.1952
C4	2.2698	1.3756	2.2691		1.4502	2.2643	3.3400	1.0802	2.2695
C5	2.2698	2.2691	1.3756	1.4502		3.3400	2.2643	2.2695	1.0802
H6	2.1055	1.0780	3.2399	2.2643	3.3400		4.1572	2.7703	4.3698
H7	2.1055	3.2399	1.0780	3.3400	2.2643	4.1572		4.3698	2.7703
H8	3.3129	2.1952	3.3147	1.0802	2.2695	2.7703	4.3698		2.7471
H9	3.3129	3.3147	2.1952	2.2695	1.0802	4.3698	2.7703	2.7471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.804	O1	C2	H6	115.859
O1	C3	C5	109.804	O1	C3	H7	115.859
C2	O1	C3	106.788	C2	C4	C5	106.801
C2	C4	H8	126.307	C3	C5	C4	106.801
C3	C5	H9	126.307	C4	C2	H6	134.336
C4	C5	H9	126.891	C5	C3	H7	134.336
C5	C4	H8	126.891

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: B3LYP/LANL2DZ

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	-0.245
2	C	-0.128
3	C	-0.128
4	C	-0.257
5	C	-0.257
6	H	0.258
7	H	0.258
8	H	0.250
9	H	0.250

<r²>	83.393
(<r²>)^1/2	9.132

All results from a given calculation for C4H4O (Furan)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)