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	hartrees
Energy at 0K	-264.919817
Energy at 298.15K	-264.923207
HF Energy	-264.919817
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.874059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4231	3835	111.72
2	A	4128	3741	19.90
3	A	4096	3713	113.37
4	A	3277	2970	16.74
5	A	1992	1806	477.52
6	A	1748	1584	123.05
7	A	1540	1396	13.97
8	A	1411	1279	12.04
9	A	1245	1128	314.32
10	A	1202	1089	0.12
11	A	696	631	51.00
12	A	688	623	182.65
13	A	264	239	90.79
14	A	232	210	132.17
15	A	96	87	0.40
16	A	70	64	13.93
17	A	64	58	169.44
18	A	49	45	0.04

Atom	x (Å)	y (Å)	z (Å)
H1	1.985	0.508	-0.134
O2	2.451	-0.308	-0.075
O3	-0.316	0.927	0.006
H4	3.086	-0.202	0.609
H5	-1.020	1.560	-0.001
C6	-0.844	-0.291	0.005
O7	-2.000	-0.503	0.006
H8	-0.068	-1.045	0.001

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9419	2.3436	1.5062	3.1864	2.9429	4.1136	2.5775
O2	0.9419		3.0319	0.9398	3.9422	3.2957	4.4557	2.6252
O3	2.3436	3.0319		3.6357	0.9458	1.3278	2.2093	1.9876
H4	1.5062	0.9398	3.6357		4.5095	3.9772	5.1306	3.3209
H5	3.1864	3.9422	0.9458	4.5095		1.8592	2.2839	2.7728
C6	2.9429	3.2957	1.3278	3.9772	1.8592		1.1754	1.0815
O7	4.1136	4.4557	2.2093	5.1306	2.2839	1.1754		2.0064
H8	2.5775	2.6252	1.9876	3.3209	2.7728	1.0815	2.0064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.346	H1	O3	H5	148.167
H1	O3	C6	103.045	O2	H1	O3	129.577
O3	C6	O7	123.795	O3	C6	H8	110.757
H5	O3	C6	108.549	O7	C6	H8	125.448

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

using model chemistry: HF/Def2TZVPP

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	0.236
2	O	-0.447
3	O	-0.380
4	H	0.214
5	H	0.235
6	C	0.490
7	O	-0.426
8	H	0.079

	x	y	z	Total
	2.486	2.502	0.003	3.527
CHELPG
AIM
ESP

	x	y	z
x	4.560	0.132	-0.003
y	0.132	3.748	0.002
z	-0.003	0.002	2.583

<r²>	130.750
(<r²>)^1/2	11.435

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

using model chemistry: HF/Def2TZVPP

States and conformations

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