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	hartrees
Energy at 0K	-264.992975
Energy at 298.15K	-264.996972
HF Energy	-264.992975
Nuclear repulsion energy	120.075141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3769	93.36
2	A	3629	3588	99.31
3	A	3598	3557	88.31
4	A	2977	2943	1.14
5	A	1821	1800	320.49
6	A	1521	1504	105.53
7	A	1346	1331	18.19
8	A	1218	1204	13.49
9	A	1094	1081	254.16
10	A	1027	1015	6.09
11	A	672	665	159.71
12	A	609	602	41.80
13	A	464	459	171.30
14	A	327	323	136.38
15	A	207	205	7.50
16	A	137	136	30.61
17	A	82	81	147.55
18	A	77	76	1.87

Atom	x (Å)	y (Å)	z (Å)
H1	1.695	0.505	-0.029
O2	2.171	-0.348	-0.059
O3	-0.180	0.936	0.012
H4	3.053	-0.189	0.311
H5	-0.908	1.593	-0.054
C6	-0.742	-0.290	0.030
O7	-1.923	-0.477	-0.015
H8	0.064	-1.051	0.090

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9778	1.9246	1.5620	2.8216	2.5641	3.7494	2.2574
O2	0.9778		2.6802	0.9693	3.6402	2.9148	4.0967	2.2259
O3	1.9246	2.6802		3.4360	0.9828	1.3491	2.2443	2.0037
H4	1.5620	0.9693	3.4360		4.3585	3.8062	4.9949	3.1182
H5	2.8216	3.6402	0.9828	4.3585		1.8927	2.3060	2.8209
C6	2.5641	2.9148	1.3491	3.8062	1.8927		1.1971	1.1098
O7	3.7494	4.0967	2.2443	4.9949	2.3060	1.1971		2.0714
H8	2.2574	2.2259	2.0037	3.1182	2.8209	1.1098	2.0714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.686	H1	O3	H5	150.467
H1	O3	C6	101.671	O2	H1	O3	132.101
O3	C6	O7	123.517	O3	C6	H8	108.756
H5	O3	C6	107.469	O7	C6	H8	127.726

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

using model chemistry: SVWN/TZVP

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	0.296
2	O	-0.574
3	O	-0.328
4	H	0.281
5	H	0.299
6	C	0.135
7	O	-0.282
8	H	0.174

	x	y	z	Total
	1.761	2.612	0.743	3.237
CHELPG
AIM
ESP

	x	y	z
x	5.538	0.190	0.169
y	0.190	4.283	-0.048
z	0.169	-0.048	2.595

<r²>	112.973
(<r²>)^1/2	10.629

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

using model chemistry: SVWN/TZVP

States and conformations

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