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	hartrees
Energy at 0K	-264.690060
Energy at 298.15K	-264.694678
Counterpoise corrected energy	-264.676930
CP Energy at 298.15K	-264.680630
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	118.451532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3421	24.41
2	A	3462	3340	11.15
3	A	3411	3292	38.92
4	A	3096	2987	15.12
5	A	1774	1712	193.87
6	A	1709	1649	49.73
7	A	1413	1363	32.52
8	A	1255	1211	35.88
9	A	1161	1120	8.13
10	A	1028	992	245.32
11	A	667	643	295.70
12	A	658	635	197.31
13	A	588	567	89.67
14	A	357	345	108.67
15	A	269	260	88.81
16	A	212	205	3.30
17	A	167	161	28.53
18	A	147	142	12.46

Atom	x (Å)	y (Å)	z (Å)
H1	1.688	0.508	-0.181
O2	2.187	-0.353	-0.094
O3	-0.203	1.021	0.011
H4	2.492	-0.372	0.853
H5	-0.960	1.672	0.024
C6	-0.700	-0.287	-0.010
O7	-1.885	-0.562	0.011
H8	0.182	-0.930	-0.051

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9989	1.9683	1.5779	2.8995	2.5229	3.7346	2.0856
O2	0.9989		2.7586	0.9959	3.7440	2.8896	4.0790	2.0866
O3	1.9683	2.7586		3.1483	0.9986	1.3996	2.3097	1.9889
H4	1.5779	0.9959	3.1483		4.0963	3.3086	4.4619	2.5427
H5	2.8995	3.7440	0.9986	4.0963		1.9764	2.4175	2.8420
C6	2.5229	2.8896	1.3996	3.3086	1.9764		1.2163	1.0924
O7	3.7346	4.0790	2.3097	4.4619	2.4175	1.2163		2.1009
H8	2.0856	2.0866	1.9889	2.5427	2.8420	1.0924	2.1009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.554	H1	O3	H5	154.087
H1	O3	C6	95.539	O2	H1	O3	134.131
O3	C6	O7	123.844	O3	C6	H8	105.231
H5	O3	C6	109.866	O7	C6	H8	130.925

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

using model chemistry: B3LYP/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	0.239

	x	y	z	Total
	0.552	2.430	1.523	2.920
CHELPG
AIM
ESP

	x	y	z
x	3.871	-0.029	0.296
y	-0.029	3.227	-0.062
z	0.296	-0.062	1.645

<r²>	112.007
(<r²>)^1/2	10.583

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

using model chemistry: B3LYP/3-21G

States and conformations

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