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	hartrees
Energy at 0K	-56.006999
Energy at 298.15K	-56.010975
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	68.660875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3731	61.78
2	A	3700	3587	56.26
3	A	3696	3583	107.05
4	A	3104	3009	17.66
5	A	1765	1711	374.95
6	A	1712	1659	100.34
7	A	1399	1356	5.32
8	A	1314	1274	6.45
9	A	1144	1109	251.46
10	A	1063	1031	4.46
11	A	695	674	166.50
12	A	627	608	32.34
13	A	550	533	309.49
14	A	295	286	113.97
15	A	170	165	21.63
16	A	135	130	85.53
17	A	80	77	7.27
18	A	70	67	48.71

Atom	x (Å)	y (Å)	z (Å)
H1	-1.783	0.419	-0.108
O2	-2.441	-0.299	-0.087
O3	0.192	0.925	-0.003
H4	-3.003	-0.109	0.680
C5	0.684	-0.190	0.009
O6	2.014	-0.435	0.009
H7	0.108	-1.127	0.023
H8	2.464	0.433	-0.007

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9745	2.0413	1.5445	2.5438	3.8933	2.4461	4.2481
O2	0.9745		2.9050	0.9687	3.1285	4.4580	2.6828	4.9601
O3	2.0413	2.9050		3.4261	1.2189	2.2734	2.0533	2.3246
H4	1.5445	0.9687	3.4261		3.7478	5.0714	3.3385	5.5360
C5	2.5438	3.1285	1.2189	3.7478		1.3521	1.0991	1.8860
O6	3.8933	4.4580	2.2734	5.0714	1.3521		2.0269	0.9780
H7	2.4461	2.6828	2.0533	3.3385	1.0991	2.0269		2.8251
H8	4.2481	4.9601	2.3246	5.5360	1.8860	0.9780	2.8251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.273	H1	O3	C5	99.458
O2	H1	O3	146.615	O3	C5	O6	124.238
O3	C5	H7	124.620	C5	O6	H8	106.978
O6	C5	H7	111.142

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYP/CEP-121G*

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	H	0.435
2	O	-0.856
3	O	-0.326
4	H	0.412
5	C	0.143
6	O	-0.398
7	H	0.174
8	H	0.416

	x	y	z	Total
	1.737	0.633	1.387	2.312
CHELPG
AIM
ESP

	x	y	z
x	5.007	-0.158	-0.211
y	-0.158	3.900	-0.002
z	-0.211	-0.002	2.503

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)