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	hartrees
Energy at 0K	-266.083956
Energy at 298.15K	-266.088283
Nuclear repulsion energy	118.024029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3693	73.79
2	A	3730	3561	85.77
3	A	3708	3540	65.56
4	A	3156	3013	14.22
5	A	1849	1765	346.88
6	A	1735	1657	72.90
7	A	1425	1361	4.03
8	A	1346	1286	19.95
9	A	1184	1130	212.92
10	A	1090	1041	1.83
11	A	726	693	160.26
12	A	664	634	159.04
13	A	626	598	232.94
14	A	272	260	99.37
15	A	222	212	109.82
16	A	178	170	0.55
17	A	126	121	15.41
18	A	104	100	10.38

Atom	x (Å)	y (Å)	z (Å)
H1	-1.763	0.444	-0.151
O2	-2.381	-0.302	-0.090
O3	0.219	0.967	0.003
H4	-2.762	-0.212	0.792
C5	0.644	-0.164	-0.005
O6	1.938	-0.482	0.011
H7	0.014	-1.060	-0.024
H8	2.435	0.355	0.023

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9706	2.0560	1.5220	2.4864	3.8181	2.3308	4.2024
O2	0.9706		2.8950	0.9649	3.0287	4.3233	2.5120	4.8618
O3	2.0560	2.8950		3.3019	1.2085	2.2482	2.0380	2.2987
H4	1.5220	0.9649	3.3019		3.4978	4.7717	3.0146	5.2840
C5	2.4864	3.0287	1.2085	3.4978		1.3326	1.0954	1.8654
O6	3.8181	4.3233	2.2482	4.7717	1.3326		2.0093	0.9743
H7	2.3308	2.5120	2.0380	3.0146	1.0954	2.0093		2.8052
H8	4.2024	4.8618	2.2987	5.2840	1.8654	0.9743	2.8052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.698	H1	O3	C5	95.714
O2	H1	O3	143.591	O3	C5	O6	124.359
O3	C5	H7	124.321	C5	O6	H8	106.890
O6	C5	H7	111.321

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

using model chemistry: B1B95/6-31G**

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	0.420
2	O	-0.822
3	O	-0.442
4	H	0.392
5	C	0.362
6	O	-0.526
7	H	0.193
8	H	0.423

	x	y	z	Total
	1.867	0.455	1.436	2.399
CHELPG
AIM
ESP

	x	y	z
x	4.405	-0.071	-0.200
y	-0.071	3.431	0.017
z	-0.200	0.017	2.107

<r²>	121.621
(<r²>)^1/2	11.028

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

using model chemistry: B1B95/6-31G**

States and conformations

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