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	hartrees
Energy at 0K	-229.979636
Energy at 298.15K
HF Energy	-229.979636
Nuclear repulsion energy	161.250370

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	3332	3171	0.02	203.84	0.14	0.25
2	A₁	3302	3143	0.08	38.10	0.26	0.41
3	A₁	1540	1466	23.88	59.76	0.12	0.21
4	A₁	1443	1373	1.77	18.14	0.36	0.53
5	A₁	1180	1123	0.49	32.30	0.14	0.25
6	A₁	1116	1062	16.99	6.36	0.11	0.19
7	A₁	1032	983	44.66	1.05	0.28	0.43
8	A₁	889	847	13.54	0.87	0.62	0.77
9	A₂	891	848	0.00	0.70	0.75	0.86
10	A₂	742	706	0.00	1.57	0.75	0.86
11	A₂	614	584	0.00	0.04	0.75	0.86
12	B₁	858	817	0.02	2.16	0.75	0.86
13	B₁	765	728	128.44	0.19	0.75	0.86
14	B₁	627	597	25.36	1.22	0.75	0.86
15	B₂	3326	3165	0.15	15.15	0.75	0.86
16	B₂	3291	3132	2.36	96.59	0.75	0.86
17	B₂	1621	1543	0.03	0.21	0.75	0.86
18	B₂	1296	1233	0.68	0.88	0.75	0.86
19	B₂	1245	1185	18.60	0.08	0.75	0.86
20	B₂	1079	1027	4.15	5.32	0.75	0.86
21	B₂	892	849	0.62	4.28	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.155
C2	1.090	0.349
C3	-1.090	0.349
C4	0.716	-0.958
C5	-0.716	-0.958
H6	2.045	0.849
H7	-2.045	0.849
H8	1.374	-1.813
H9	-1.374	-1.813

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3558	1.3558	2.2302	2.2302	2.0679	2.0679	3.2703	3.2703
C2	1.3558		2.1807	1.3592	2.2290	1.0777	3.1751	2.1805	3.2781
C3	1.3558	2.1807		2.2290	1.3592	3.1751	1.0777	3.2781	2.1805
C4	2.2302	1.3592	2.2290		1.4311	2.2429	3.2991	1.0793	2.2576
C5	2.2302	2.2290	1.3592	1.4311		3.2991	2.2429	2.2576	1.0793
H6	2.0679	1.0777	3.1751	2.2429	3.2991		4.0903	2.7452	4.3328
H7	2.0679	3.1751	1.0777	3.2991	2.2429	4.0903		4.3328	2.7452
H8	3.2703	2.1805	3.2781	1.0793	2.2576	2.7452	4.3328		2.7473
H9	3.2703	3.2781	2.1805	2.2576	1.0793	4.3328	2.7452	2.7473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.457	O1	C2	H6	115.910
O1	C3	C5	110.457	O1	C3	H7	115.910
C2	O1	C3	107.073	C2	C4	C5	106.006
C2	C4	H8	126.425	C3	C5	C4	106.006
C3	C5	H9	126.425	C4	C2	H6	133.633
C4	C5	H9	127.568	C5	C3	H7	133.633
C5	C4	H8	127.568

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: mPW1PW91/6-31+G**

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	-0.211
2	C	-0.152
3	C	-0.152
4	C	-0.087
5	C	-0.087
6	H	0.174
7	H	0.174
8	H	0.170
9	H	0.170

<r²>	81.244
(<r²>)^1/2	9.014

All results from a given calculation for C4H4O (Furan)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₄H₄O (Furan)