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	hartrees
Energy at 0K	-266.078997
Energy at 298.15K	-266.083314
Nuclear repulsion energy	118.169132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3888	3690	76.47
2	A	3749	3559	85.30
3	A	3729	3540	70.16
4	A	3169	3008	13.99
5	A	1859	1765	353.07
6	A	1740	1652	74.57
7	A	1432	1360	4.38
8	A	1353	1284	21.61
9	A	1191	1131	214.63
10	A	1096	1040	1.58
11	A	727	690	163.01
12	A	665	631	145.59
13	A	629	597	247.69
14	A	274	260	100.83
15	A	218	207	110.50
16	A	179	170	0.48
17	A	127	121	15.75
18	A	104	98	11.12

Atom	x (Å)	y (Å)	z (Å)
H1	-1.762	0.444	-0.150
O2	-2.378	-0.302	-0.090
O3	0.219	0.965	0.002
H4	-2.767	-0.208	0.787
C5	0.644	-0.165	-0.004
O6	1.936	-0.481	0.011
H7	0.014	-1.060	-0.023
H8	2.433	0.355	0.023

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9693	2.0538	1.5211	2.4850	3.8148	2.3300	4.1992
O2	0.9693		2.8909	0.9635	3.0254	4.3184	2.5096	4.8567
O3	2.0538	2.8909		3.3031	1.2070	2.2449	2.0354	2.2967
H4	1.5211	0.9635	3.3031		3.5015	4.7746	3.0194	5.2863
C5	2.4850	3.0254	1.2070	3.5015		1.3307	1.0943	1.8638
O6	3.8148	4.3184	2.2449	4.7746	1.3307		2.0074	0.9729
H7	2.3300	2.5096	2.0354	3.0194	1.0943	2.0074		2.8028
H8	4.1992	4.8567	2.2967	5.2863	1.8638	0.9729	2.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.816	H1	O3	C5	95.794
O2	H1	O3	143.483	O3	C5	O6	124.335
O3	C5	H7	124.297	C5	O6	H8	106.986
O6	C5	H7	111.368

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	0.423
2	O	-0.827
3	O	-0.447
4	H	0.395
5	C	0.367
6	O	-0.532
7	H	0.195
8	H	0.425

	x	y	z	Total
	1.848	0.457	1.434	2.384
CHELPG
AIM
ESP

	x	y	z
x	4.360	-0.073	-0.201
y	-0.073	3.414	0.017
z	-0.201	0.017	2.095

<r²>	121.390
(<r²>)^1/2	11.018

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)