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	hartrees
Energy at 0K	-374.043773
Energy at 298.15K	-374.050417
HF Energy	-374.043773
Nuclear repulsion energy	239.321026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3319	2928	0.00
2	A_g	2260	1994	0.00
3	A_g	1857	1638	0.00
4	A_g	1469	1296	0.00
5	A_g	1396	1231	0.00
6	A_g	1114	983	0.00
7	A_g	732	646	0.00
8	A_g	551	486	0.00
9	A_g	252	222	0.00
10	A_u	1479	1304	191.51
11	A_u	977	862	8.48
12	A_u	248	219	5.10
13	A_u	95	84	0.00
14	B_g	1476	1302	0.00
15	B_g	1001	883	0.00
16	B_g	335	296	0.00
17	B_u	3317	2926	0.29
18	B_u	2856	2519	6319.75
19	B_u	1849	1631	203.45
20	B_u	1789	1578	92.95
21	B_u	1458	1286	51.41
22	B_u	1366	1205	78.47
23	B_u	783	691	4.99
24	B_u	665	587	0.96

Atom	x (Å)	y (Å)
C1	1.904	-0.275
C2	-1.904	0.275
O3	1.330	0.827
O4	-1.330	-0.827
O5	1.330	-1.499
O6	-1.330	1.499
H7	3.014	-0.384
H8	-3.014	0.384
H9	-0.326	1.381
H10	0.326	-1.381

	C1	C2	O3	O4	O5	O6	H7	H8	H9	H10
C1		3.8464	1.2422	3.2805	1.3522	3.6881	1.1162	4.9618	2.7768	1.9274
C2	3.8464		3.2805	1.2422	3.6881	1.3522	4.9618	1.1162	1.9274	2.7768
O3	1.2422	3.2805		3.1328	2.3265	2.7437	2.0747	4.3670	1.7459	2.4264
O4	3.2805	1.2422	3.1328		2.7437	2.3265	4.3670	2.0747	2.4264	1.7459
O5	1.3522	3.6881	2.3265	2.7437		4.0083	2.0198	4.7351	3.3224	1.0115
O6	3.6881	1.3522	2.7437	2.3265	4.0083		4.7351	2.0198	1.0115	3.3224
H7	1.1162	4.9618	2.0747	4.3670	2.0198	4.7351		6.0774	3.7778	2.8677
H8	4.9618	1.1162	4.3670	2.0747	4.7351	2.0198	6.0774		2.8677	3.7778
H9	2.7768	1.9274	1.7459	2.4264	3.3224	1.0115	3.7778	2.8677		2.8383
H10	1.9274	2.7768	2.4264	1.7459	1.0115	3.3224	2.8677	3.7778	2.8383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H9	135.992	C1	O5	H10	108.401
C2	O4	H10	135.992	C2	O6	H9	108.401
O3	C1	O5	127.417	O3	C1	H7	123.126
O3	H9	O6	168.190	O4	C2	O6	127.417
O4	C2	H8	123.126	O4	H10	O5	168.190
O5	C1	H7	109.457	O6	C2	H8	109.457

All results from a given calculation for C₂H₄O₄ (Formic acid dimer)

using model chemistry: PBE1PBE/STO-3G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.153
2	C	0.153
3	O	-0.240
4	O	-0.240
5	O	-0.240
6	O	-0.240
7	H	0.092
8	H	0.092
9	H	0.235
10	H	0.235

<r²>	166.212
(<r²>)^1/2	12.892

All results from a given calculation for C2H4O4 (Formic acid dimer)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₂H₄O₄ (Formic acid dimer)