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	hartrees
Energy at 0K	-266.168514
Energy at 298.15K	-266.172019
Nuclear repulsion energy	69.870202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3690	47.79
2	A	3720	3572	21.15
3	A	3671	3525	45.63
4	A	3122	2998	16.08
5	A	1855	1782	296.60
6	A	1716	1648	106.34
7	A	1423	1366	8.52
8	A	1307	1255	4.83
9	A	1131	1086	255.87
10	A	1063	1021	1.82
11	A	695	667	162.64
12	A	625	600	44.54
13	A	358	344	153.04
14	A	249	240	127.14
15	A	126	121	8.22
16	A	80	77	98.70
17	A	59	57	8.25
18	A	55	53	49.09

Atom	x (Å)	y (Å)	z (Å)
H1	1.883	0.481	-0.038
O2	2.404	-0.338	-0.062
O3	-0.263	0.935	0.010
H4	3.247	-0.099	0.349
H5	-0.992	1.582	-0.058
C6	-0.837	-0.295	0.033
O7	-2.024	-0.489	-0.017
H8	-0.053	-1.059	0.103

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9704	2.1942	1.5313	3.0787	2.8297	4.0260	2.4780
O2	0.9704		2.9557	0.9680	3.9007	3.2427	4.4308	2.5657
O3	2.1942	2.9557		3.6745	0.9771	1.3570	2.2644	2.0072
H4	1.5313	0.9680	3.6745		4.5778	4.1009	5.2982	3.4455
H5	3.0787	3.9007	0.9771	4.5778		1.8853	2.3139	2.8078
C6	2.8297	3.2427	1.3570	4.1009	1.8853		1.2038	1.0976
O7	4.0260	4.4308	2.2644	5.2982	2.3139	1.2038		2.0559
H8	2.4780	2.5657	2.0072	3.4455	2.8078	1.0976	2.0559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.360	H1	O3	H5	149.873
H1	O3	C6	103.113	O2	H1	O3	134.402
O3	C6	O7	124.215	O3	C6	H8	109.258
H5	O3	C6	106.608	O7	C6	H8	126.526

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: B3LYP_cp_opt/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	0.000
2	O	0.000
3	O	-0.553
4	H	0.000
5	H	0.408
6	C	0.382
7	O	-0.399
8	H	0.162

	x	y	z	Total
	1.526	2.618	0.774	3.127
CHELPG
AIM
ESP

	x	y	z
x	3.061	0.179	-0.033
y	0.179	3.068	0.031
z	-0.033	0.031	1.315

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: B3LYP_cp_opt/6-31G*

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)