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	hartrees
Energy at 0K	-229.778030
Energy at 298.15K
HF Energy	-229.778030
Nuclear repulsion energy	159.552329

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	3225	3225	0.02	235.54	0.11	0.20
2	A₁	3196	3196	0.30	41.47	0.25	0.41
3	A₁	1469	1469	17.97	68.06	0.11	0.20
4	A₁	1375	1375	1.22	10.61	0.45	0.62
5	A₁	1129	1129	0.13	36.95	0.10	0.19
6	A₁	1063	1063	6.12	8.14	0.14	0.25
7	A₁	981	981	43.31	2.54	0.21	0.35
8	A₁	853	853	11.81	0.03	0.60	0.75
9	A₂	838	838	0.00	0.25	0.75	0.86
10	A₂	689	689	0.00	1.31	0.75	0.86
11	A₂	593	593	0.00	0.04	0.75	0.86
12	B₁	801	801	0.17	1.14	0.75	0.86
13	B₁	723	723	111.75	0.06	0.75	0.86
14	B₁	606	606	19.87	0.76	0.75	0.86
15	B₂	3219	3219	0.21	15.98	0.75	0.86
16	B₂	3185	3185	2.24	106.87	0.75	0.86
17	B₂	1542	1542	0.06	0.06	0.75	0.86
18	B₂	1223	1223	0.08	0.68	0.75	0.86
19	B₂	1162	1162	16.24	0.12	0.75	0.86
20	B₂	1018	1018	2.82	4.84	0.75	0.86
21	B₂	855	855	0.62	1.80	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.170
C2	1.102	0.351
C3	-1.102	0.351
C4	0.719	-0.968
C5	-0.719	-0.968
H6	2.067	0.858
H7	-2.067	0.858
H8	1.385	-1.834
H9	-1.385	-1.834

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3734	1.3734	2.2559	2.2559	2.0908	2.0908	3.3080	3.3080
C2	1.3734		2.2040	1.3729	2.2486	1.0903	3.2096	2.2029	3.3100
C3	1.3734	2.2040		2.2486	1.3729	3.2096	1.0903	3.3100	2.2029
C4	2.2559	1.3729	2.2486		1.4390	2.2691	3.3315	1.0921	2.2754
C5	2.2559	2.2486	1.3729	1.4390		3.3315	2.2691	2.2754	1.0921
H6	2.0908	1.0903	3.2096	2.2691	3.3315		4.1346	2.7769	4.3773
H7	2.0908	3.2096	1.0903	3.3315	2.2691	4.1346		4.3773	2.7769
H8	3.3080	2.2029	3.3100	1.0921	2.2754	2.7769	4.3773		2.7692
H9	3.3080	3.3100	2.2029	2.2754	1.0921	4.3773	2.7769	2.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.462	O1	C2	H6	115.653
O1	C3	C5	110.462	O1	C3	H7	115.653
C2	O1	C3	106.723	C2	C4	C5	106.177
C2	C4	H8	126.302	C3	C5	C4	106.177
C3	C5	H9	126.302	C4	C2	H6	133.885
C4	C5	H9	127.521	C5	C3	H7	133.885
C5	C4	H8	127.521

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: PBEPBE/daug-cc-pVDZ

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	-0.116
2	C	0.319
3	C	0.319
4	C	1.699
5	C	1.699
6	H	-0.934
7	H	-0.934
8	H	-1.026
9	H	-1.026

<r²>	82.806
(<r²>)^1/2	9.100

All results from a given calculation for C4H4O (Furan)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)