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	hartrees
Energy at 0K	-230.122303
Energy at 298.15K
HF Energy	-230.122303
Nuclear repulsion energy	161.013492

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	3277	3277	0.03	213.91	0.12	0.21
2	A₁	3247	3247	0.80	40.98	0.25	0.40
3	A₁	1510	1510	18.62	61.39	0.10	0.19
4	A₁	1415	1415	3.32	21.44	0.30	0.46
5	A₁	1164	1164	0.09	33.70	0.12	0.22
6	A₁	1087	1087	8.72	8.74	0.05	0.10
7	A₁	1014	1014	43.34	1.96	0.19	0.32
8	A₁	873	873	14.60	0.12	0.69	0.82
9	A₂	889	889	0.00	0.42	0.75	0.86
10	A₂	733	733	0.00	1.56	0.75	0.86
11	A₂	612	612	0.00	0.06	0.75	0.86
12	B₁	855	855	0.00	1.53	0.75	0.86
13	B₁	765	765	114.05	0.06	0.75	0.86
14	B₁	619	619	18.79	0.87	0.75	0.86
15	B₂	3271	3271	0.65	16.20	0.75	0.86
16	B₂	3235	3235	2.76	99.28	0.75	0.86
17	B₂	1588	1588	0.00	0.10	0.75	0.86
18	B₂	1289	1289	0.10	0.53	0.75	0.86
19	B₂	1196	1196	19.45	0.30	0.75	0.86
20	B₂	1059	1059	0.88	4.96	0.75	0.86
21	B₂	884	884	0.95	2.09	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.159
C2	1.094	0.346
C3	-1.094	0.346
C4	0.716	-0.957
C5	-0.716	-0.957
H6	2.047	0.846
H7	-2.047	0.846
H8	1.371	-1.813
H9	-1.371	-1.813

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3637	1.3637	2.2345	2.2345	2.0710	2.0710	3.2736	3.2736
C2	1.3637		2.1884	1.3567	2.2301	1.0762	3.1808	2.1764	3.2768
C3	1.3637	2.1884		2.2301	1.3567	3.1808	1.0762	3.2768	2.1764
C4	2.2345	1.3567	2.2301		1.4314	2.2414	3.2991	1.0779	2.2554
C5	2.2345	2.2301	1.3567	1.4314		3.2991	2.2414	2.2554	1.0779
H6	2.0710	1.0762	3.1808	2.2414	3.2991		4.0942	2.7436	4.3305
H7	2.0710	3.1808	1.0762	3.2991	2.2414	4.0942		4.3305	2.7436
H8	3.2736	2.1764	3.2768	1.0779	2.2554	2.7436	4.3305		2.7419
H9	3.2736	3.2768	2.1764	2.2554	1.0779	4.3305	2.7436	2.7419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.445	O1	C2	H6	115.660
O1	C3	C5	110.445	O1	C3	H7	115.660
C2	O1	C3	106.712	C2	C4	C5	106.199
C2	C4	H8	126.362	C3	C5	C4	106.199
C3	C5	H9	126.362	C4	C2	H6	133.895
C4	C5	H9	127.439	C5	C3	H7	133.895
C5	C4	H8	127.439

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: TPSSh/daug-cc-pVTZ

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	-0.518
2	C	-0.223
3	C	-0.223
4	C	-0.462
5	C	-0.462
6	H	0.646
7	H	0.646
8	H	0.298
9	H	0.298

<r²>	81.401
(<r²>)^1/2	9.022

All results from a given calculation for C4H4O (Furan)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)