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	hartrees
Energy at 0K	-264.690060
Energy at 298.15K	-264.694669
Counterpoise corrected energy	-264.676934
CP Energy at 298.15K	-264.680620
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	118.448551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3421	24.54
2	A	3461	3339	11.18
3	A	3411	3291	39.19
4	A	3095	2987	14.96
5	A	1774	1712	194.04
6	A	1709	1649	49.80
7	A	1412	1362	32.05
8	A	1255	1211	35.94
9	A	1160	1119	8.10
10	A	1029	993	245.29
11	A	666	643	292.43
12	A	657	634	200.20
13	A	588	567	90.72
14	A	355	343	108.89
15	A	268	258	87.55
16	A	212	204	3.25
17	A	167	161	27.33
18	A	145	140	14.06

Atom	x (Å)	y (Å)	z (Å)
H1	1.687	0.507	-0.182
O2	2.188	-0.353	-0.094
O3	-0.202	1.020	0.010
H4	2.491	-0.371	0.854
H5	-0.958	1.672	0.024
C6	-0.701	-0.287	-0.011
O7	-1.886	-0.561	0.011
H8	0.181	-0.931	-0.051

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9989	1.9672	1.5779	2.8983	2.5224	3.7341	2.0858
O2	0.9989		2.7583	0.9959	3.7436	2.8906	4.0802	2.0884
O3	1.9672	2.7583		3.1466	0.9986	1.3996	2.3097	1.9889
H4	1.5779	0.9959	3.1466		4.0943	3.3082	4.4615	2.5435
H5	2.8983	3.7436	0.9986	4.0943		1.9763	2.4177	2.8420
C6	2.5224	2.8906	1.3996	3.3082	1.9763		1.2163	1.0924
O7	3.7341	4.0802	2.3097	4.4615	2.4177	1.2163		2.1007
H8	2.0858	2.0884	1.9889	2.5435	2.8420	1.0924	2.1007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.557	H1	O3	H5	154.060
H1	O3	C6	95.565	O2	H1	O3	134.223
O3	C6	O7	123.854	O3	C6	H8	105.238
H5	O3	C6	109.868	O7	C6	H8	130.908

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

using model chemistry: B3LYPultrafine/3-21G

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	0.347
2	O	-0.643
3	O	-0.556
4	H	0.324
5	H	0.364
6	C	0.376
7	O	-0.451
8	H	0.238

	x	y	z	Total
	0.544	2.430	1.522	2.919
CHELPG
AIM
ESP

	x	y	z
x	3.871	-0.029	0.295
y	-0.029	3.226	-0.061
z	0.295	-0.061	1.646

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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