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	hartrees
Energy at 0K	-266.029960
Energy at 298.15K	-266.033763
Counterpoise corrected energy	-266.029852
CP Energy at 298.15K	-266.033658
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.117055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3731	79.32
2	A	3589	3549	37.21
3	A	3553	3514	339.82
4	A	2994	2960	16.07
5	A	1730	1711	353.61
6	A	1605	1587	87.33
7	A	1350	1335	2.97
8	A	1273	1259	13.57
9	A	1100	1087	232.52
10	A	1016	1005	4.98
11	A	684	677	126.95
12	A	616	609	41.70
13	A	518	512	99.44
14	A	346	342	131.28
15	A	162	160	9.73
16	A	69	68	24.50
17	A	64	63	81.72
18	A	48	48	15.77

Atom	x (Å)	y (Å)	z (Å)
H1	-1.745	0.343	-0.022
O2	-2.480	-0.303	-0.056
O3	0.152	0.853	-0.006
H4	-3.231	0.152	0.352
C5	0.729	-0.216	0.023
O6	2.067	-0.366	-0.000
H7	0.230	-1.199	0.074
H8	2.456	0.532	-0.047

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9793	1.9646	1.5445	2.5368	3.8772	2.5079	4.2058
O2	0.9793		2.8751	0.9690	3.2107	4.5470	2.8566	5.0063
O3	1.9646	2.8751		3.4739	1.2148	2.2696	2.0555	2.3267
H4	1.5445	0.9690	3.4739		3.9908	5.3348	3.7260	5.7143
C5	2.5368	3.2107	1.2148	3.9908		1.3463	1.1042	1.8839
O6	3.8772	4.5470	2.2696	5.3348	1.3463		2.0183	0.9807
H7	2.5079	2.8566	2.0555	3.7260	1.1042	2.0183		2.8235
H8	4.2058	5.0063	2.3267	5.7143	1.8839	0.9807	2.8235

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.877	H1	O3	C5	103.323
O2	H1	O3	153.629	O3	C5	O6	124.716
O3	C5	H7	124.768	C5	O6	H8	107.060
O6	C5	H7	110.517

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

using model chemistry: PBEPBEultrafine/aug-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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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	0.246
2	O	-0.398
3	O	-0.444
4	H	0.147
5	C	0.064
6	O	-0.232
7	H	0.444
8	H	0.174

	x	y	z	Total
	1.877	0.758	0.668	2.132
CHELPG
AIM
ESP

	x	y	z
x	6.565	-0.236	-0.051
y	-0.236	5.131	-0.050
z	-0.051	-0.050	3.899

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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