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	hartrees
Energy at 0K	-343.285842
Energy at 298.15K	-343.290477
Nuclear repulsion energy	267.810901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3110	0.74
2	A₁	3096	2965	0.66
3	A₁	1838	1761	32.14
4	A₁	1646	1577	6.83
5	A₁	1388	1330	18.81
6	A₁	1273	1220	110.87
7	A₁	1060	1016	8.05
8	A₁	864	828	1.48
9	A₁	574	549	3.54
10	A₁	389	373	17.72
11	A₂	1122	1075	0.00
12	A₂	992	950	0.00
13	A₂	642	615	0.00
14	A₂	237	227	0.00
15	B₁	3148	3016	0.05
16	B₁	950	910	22.31
17	B₁	792	759	20.98
18	B₁	427	409	0.48
19	B₁	83	80	18.15
20	B₂	3224	3088	0.38
21	B₂	1805	1729	552.19
22	B₂	1336	1280	15.19
23	B₂	1224	1172	0.50
24	B₂	1138	1090	2.84
25	B₂	828	794	2.91
26	B₂	688	659	1.70
27	B₂	522	500	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.084
C2	0.000	1.193	0.149
C3	0.000	-1.193	0.149
C4	0.000	0.672	-1.243
C5	0.000	-0.672	-1.243
O6	0.000	2.362	0.461
O7	0.000	-2.362	0.461
H8	0.884	0.000	1.732
H9	-0.884	0.000	1.732
H10	0.000	1.335	-2.106
H11	0.000	-1.335	-2.106

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11
C1		1.5159	1.5159	2.4225	2.4225	2.4431	2.4431	1.0961	1.0961	3.4582	3.4582
C2	1.5159		2.3866	1.4871	2.3275	1.2099	3.5692	2.1706	2.1706	2.2597	3.3879
C3	1.5159	2.3866		2.3275	1.4871	3.5692	1.2099	2.1706	2.1706	3.3879	2.2597
C4	2.4225	1.4871	2.3275		1.3433	2.4007	3.4799	3.1760	3.1760	1.0882	2.1842
C5	2.4225	2.3275	1.4871	1.3433		3.4799	2.4007	3.1760	3.1760	2.1842	1.0882
O6	2.4431	1.2099	3.5692	2.4007	3.4799		4.7246	2.8245	2.8245	2.7650	4.5010
O7	2.4431	3.5692	1.2099	3.4799	2.4007	4.7246		2.8245	2.8245	4.5010	2.7650
H8	1.0961	2.1706	2.1706	3.1760	3.1760	2.8245	2.8245		1.7682	4.1588	4.1588
H9	1.0961	2.1706	2.1706	3.1760	3.1760	2.8245	2.8245	1.7682		4.1588	4.1588
H10	3.4582	2.2597	3.3879	1.0882	2.1842	2.7650	4.5010	4.1588	4.1588		2.6699
H11	3.4582	3.3879	2.2597	2.1842	1.0882	4.5010	2.7650	4.1588	4.1588	2.6699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	107.546	C1	C2	O6	126.984
C1	C3	C5	107.546	C1	C3	O7	126.984
C2	C1	C3	103.840	C2	C1	H8	111.384
C2	C1	H9	111.384	C2	C4	C5	110.534
C2	C4	H10	121.910	C3	C1	H8	111.384
C3	C1	H9	111.384	C3	C5	C4	110.534
C3	C5	H11	121.910	C4	C2	O6	125.470
C4	C5	H11	127.556	C5	C3	O7	125.470
C5	C4	H10	127.556	H8	C1	H9	107.519

All results from a given calculation for C₅H₄O₂ (4-Cyclopentene-1,3-dione)

using model chemistry: B1B95/aug-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	C	0.400
2	C	0.289
3	C	0.289
4	C	0.619
5	C	0.619
6	O	-0.551
7	O	-0.551
8	H	-0.102
9	H	-0.102
10	H	-0.454
11	H	-0.454

<r²>	187.780
(<r²>)^1/2	13.703

All results from a given calculation for C5H4O2 (4-Cyclopentene-1,3-dione)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₄O₂ (4-Cyclopentene-1,3-dione)