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	hartrees
Energy at 0K	-374.339836
Energy at 298.15K	-374.346468
HF Energy	-374.339836
Nuclear repulsion energy	239.188890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3315	2914	0.00
2	A_g	2250	1978	0.00
3	A_g	1854	1630	0.00
4	A_g	1465	1287	0.00
5	A_g	1392	1223	0.00
6	A_g	1101	968	0.00
7	A_g	730	642	0.00
8	A_g	550	483	0.00
9	A_g	250	220	0.00
10	A_u	1477	1298	192.34
11	A_u	975	857	8.62
12	A_u	247	217	5.24
13	A_u	95	83	0.00
14	B_g	1474	1295	0.00
15	B_g	998	877	0.00
16	B_g	334	293	0.00
17	B_u	3313	2912	0.36
18	B_u	2848	2503	6336.57
19	B_u	1842	1619	203.08
20	B_u	1787	1571	93.49
21	B_u	1456	1280	52.52
22	B_u	1362	1197	78.24
23	B_u	781	687	5.06
24	B_u	664	584	1.01

Atom	x (Å)	y (Å)
C1	1.790	0.008
C2	-1.790	-0.008
O3	1.224	-1.147
O4	-1.224	1.147
O5	1.224	1.216
O6	-1.224	-1.216
H7	2.912	0.066
H8	-2.912	-0.066
H9	-0.139	-1.151
H10	0.139	1.151

	C1	C2	O3	O4	O5	O6	H7	H8	H9	H10
C1		3.5804	1.2859	3.2227	1.3342	3.2534	1.1237	4.7031	2.2502	2.0090
C2	3.5804		3.2227	1.2859	3.2534	1.3342	4.7031	1.1237	2.0090	2.2502
O3	1.2859	3.2227		3.3555	2.3630	2.4497	2.0785	4.2758	1.3630	2.5420
O4	3.2227	1.2859	3.3555		2.4497	2.3630	4.2758	2.0785	2.5420	1.3630
O5	1.3342	3.2534	2.3630	2.4497		3.4512	2.0427	4.3308	2.7317	1.0877
O6	3.2534	1.3342	2.4497	2.3630	3.4512		4.3308	2.0427	1.0877	2.7317
H7	1.1237	4.7031	2.0785	4.2758	2.0427	4.3308		5.8263	3.2848	2.9787
H8	4.7031	1.1237	4.2758	2.0785	4.3308	2.0427	5.8263		2.9787	3.2848
H9	2.2502	2.0090	1.3630	2.5420	2.7317	1.0877	3.2848	2.9787		2.3195
H10	2.0090	2.2502	2.5420	1.3630	1.0877	2.7317	2.9787	3.2848	2.3195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H9	116.289	C1	O5	H10	111.689
C2	O4	H10	116.289	C2	O6	H9	111.689
O3	C1	O5	128.804	O3	C1	H7	119.066
O3	H9	O6	176.782	O4	C2	O6	128.804
O4	C2	H8	119.066	O4	H10	O5	176.782
O5	C1	H7	112.129	O6	C2	H8	112.129

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

using model chemistry: mPW1PW91/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	0.158
2	C	0.158
3	O	-0.243
4	O	-0.243
5	O	-0.243
6	O	-0.243
7	H	0.091
8	H	0.091
9	H	0.237
10	H	0.237

<r²>	166.369
(<r²>)^1/2	12.898

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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