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	hartrees
Energy at 0K	-264.911335
Energy at 298.15K	-264.914736
Nuclear repulsion energy	71.439258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4219	3839	121.02
2	A	4114	3744	19.00
3	A	4083	3716	113.13
4	A	3273	2979	15.66
5	A	1987	1808	488.31
6	A	1745	1588	129.91
7	A	1538	1399	13.70
8	A	1409	1283	11.35
9	A	1245	1133	312.27
10	A	1199	1091	0.04
11	A	695	633	50.17
12	A	683	622	177.40
13	A	264	240	78.23
14	A	228	208	125.85
15	A	93	85	0.64
16	A	76	69	163.20
17	A	65	59	13.34
18	A	50	45	0.03

Atom	x (Å)	y (Å)	z (Å)
H1	-2.084	0.550	-0.000
O2	-2.465	-0.312	-0.000
O3	0.349	0.936	0.000
H4	-3.399	-0.196	0.000
H5	1.055	1.566	-0.000
C6	0.861	-0.288	0.000
O7	2.015	-0.519	-0.000
H8	0.074	-1.031	0.000

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9422	2.4626	1.5120	3.2987	3.0616	4.2354	2.6745
O2	0.9422		3.0778	0.9406	3.9894	3.3265	4.4846	2.6390
O3	2.4626	3.0778		3.9145	0.9466	1.3263	2.2119	1.9853
H4	1.5120	0.9406	3.9145		4.7894	4.2609	5.4229	3.5715
H5	3.2987	3.9894	0.9466	4.7894		1.8638	2.2959	2.7757
C6	3.0616	3.3265	1.3263	4.2609	1.8638		1.1764	1.0825
O7	4.2354	4.4846	2.2119	5.4229	2.2959	1.1764		2.0068
H8	2.6745	2.6390	1.9853	3.5715	2.7757	1.0825	2.0068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.847	H1	O3	H5	147.248
H1	O3	C6	103.726	O2	H1	O3	122.904
O3	C6	O7	124.102	O3	C6	H8	110.605
H5	O3	C6	109.026	O7	C6	H8	125.293

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

using model chemistry: HF_cp_opt/aug-cc-pVTZ

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	-0.305
4	H	0.000
5	H	0.224
6	C	-0.005
7	O	-0.538
8	H	0.625

	x	y	z	Total
	-2.444	2.444	0.001	3.457
CHELPG
AIM
ESP

	x	y	z
x	3.376	0.192	-0.075
y	0.192	3.142	0.026
z	-0.075	0.026	2.166

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/aug-cc-pVTZ

States and conformations

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