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	hartrees
Energy at 0K	-55.840999
Energy at 298.15K	-55.845135
Nuclear repulsion energy	68.550516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3901	3736	77.35
2	A	3698	3541	34.70
3	A	3675	3519	147.42
4	A	3202	3066	8.07
5	A	1690	1619	226.29
6	A	1593	1525	265.12
7	A	1378	1320	7.58
8	A	1283	1228	22.00
9	A	1088	1042	269.55
10	A	1050	1006	17.36
11	A	687	658	273.54
12	A	598	572	52.20
13	A	501	479	203.51
14	A	477	457	282.61
15	A	178	171	1.19
16	A	141	135	227.65
17	A	87	83	1.33
18	A	79	76	26.40

Atom	x (Å)	y (Å)	z (Å)
H1	1.785	0.490	0.002
O2	2.326	-0.330	0.000
O3	-0.160	0.961	-0.002
H4	3.279	-0.127	0.013
C5	-0.645	-0.186	-0.005
O6	-1.992	-0.445	0.003
H7	-0.060	-1.115	-0.014
H8	-2.528	0.381	0.011

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9827	2.0017	1.6162	2.5230	3.8911	2.4456	4.3151
O2	0.9827		2.8017	0.9741	2.9747	4.3192	2.5115	4.9063
O3	2.0017	2.8017		3.6072	1.2461	2.3092	2.0786	2.4383
H4	1.6162	0.9741	3.6072		3.9244	5.2799	3.4815	5.8293
C5	2.5230	2.9747	1.2461	3.9244		1.3711	1.0976	1.9669
O6	3.8911	4.3192	2.3092	5.2799	1.3711		2.0447	0.9852
H7	2.4456	2.5115	2.0786	3.4815	1.0976	2.0447		2.8865
H8	4.3151	4.9063	2.4383	5.8293	1.9669	0.9852	2.8865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	111.356	H1	O3	C5	99.296
O2	H1	O3	136.993	O3	C5	O6	123.778
O3	C5	H7	124.855	C5	O6	H8	112.144
O6	C5	H7	111.367

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

using model chemistry: B1B95/CEP-31G

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	0.359
2	O	-0.708
3	O	-0.177
4	H	0.335
5	C	-0.162
6	O	-0.283
7	H	0.257
8	H	0.379

	x	y	z	Total
	-0.617	1.135	0.034	1.292
CHELPG
AIM
ESP

	x	y	z
x	4.847	0.249	0.000
y	0.249	3.438	0.009
z	0.000	0.009	1.502

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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