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	hartrees
Energy at 0K	-230.050707
Energy at 298.15K
HF Energy	-230.050707
Nuclear repulsion energy	161.809817

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	3304	3304	0.02	209.03	0.11	0.20
2	A₁	3277	3277	0.05	29.04	0.31	0.48
3	A₁	1533	1533	20.95	65.28	0.10	0.18
4	A₁	1432	1432	2.67	20.86	0.30	0.46
5	A₁	1177	1177	0.65	35.33	0.12	0.21
6	A₁	1108	1108	15.02	5.78	0.09	0.17
7	A₁	1025	1025	40.41	1.07	0.28	0.43
8	A₁	891	891	14.06	0.12	0.63	0.77
9	A₂	906	906	0.00	0.56	0.75	0.86
10	A₂	752	752	0.00	1.52	0.75	0.86
11	A₂	622	622	0.00	0.05	0.75	0.86
12	B₁	874	874	0.23	1.78	0.75	0.86
13	B₁	772	772	110.77	0.03	0.75	0.86
14	B₁	631	631	23.12	0.82	0.75	0.86
15	B₂	3296	3296	0.17	10.28	0.75	0.86
16	B₂	3266	3266	1.99	94.12	0.75	0.86
17	B₂	1612	1612	0.01	0.14	0.75	0.86
18	B₂	1294	1294	0.37	0.56	0.75	0.86
19	B₂	1229	1229	18.26	0.08	0.75	0.86
20	B₂	1073	1073	2.42	5.12	0.75	0.86
21	B₂	896	896	0.89	2.25	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.151
C2	1.087	0.346
C3	-1.087	0.346
C4	0.714	-0.953
C5	-0.714	-0.953
H6	2.041	0.841
H7	-2.041	0.841
H8	1.370	-1.806
H9	-1.370	-1.806

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3524	1.3524	2.2224	2.2224	2.0644	2.0644	3.2594	3.2594
C2	1.3524		2.1732	1.3520	2.2204	1.0750	3.1664	2.1711	3.2660
C3	1.3524	2.1732		2.2204	1.3520	3.1664	1.0750	3.2660	2.1711
C4	2.2224	1.3520	2.2204		1.4274	2.2320	3.2876	1.0760	2.2513
C5	2.2224	2.2204	1.3520	1.4274		3.2876	2.2320	2.2513	1.0760
H6	2.0644	1.0750	3.1664	2.2320	3.2876		4.0818	2.7312	4.3176
H7	2.0644	3.1664	1.0750	3.2876	2.2320	4.0818		4.3176	2.7312
H8	3.2594	2.1711	3.2660	1.0760	2.2513	2.7312	4.3176		2.7395
H9	3.2594	3.2660	2.1711	2.2513	1.0760	4.3176	2.7312	2.7395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.526	O1	C2	H6	116.053
O1	C3	C5	110.526	O1	C3	H7	116.053
C2	O1	C3	106.929	C2	C4	C5	106.010
C2	C4	H8	126.425	C3	C5	C4	106.010
C3	C5	H9	126.425	C4	C2	H6	133.422
C4	C5	H9	127.565	C5	C3	H7	133.422
C5	C4	H8	127.565

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: mPW1PW91/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	-0.566
2	C	-0.538
3	C	-0.538
4	C	-0.730
5	C	-0.730
6	H	0.940
7	H	0.940
8	H	0.612
9	H	0.612

<r²>	80.750
(<r²>)^1/2	8.986

All results from a given calculation for C4H4O (Furan)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₄O (Furan)