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	hartrees
Energy at 0K	-264.905736
Energy at 298.15K	-264.909148
Nuclear repulsion energy	71.521854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4244	3862	122.70
2	A	4141	3768	22.58
3	A	4108	3739	115.21
4	A	3271	2977	15.66
5	A	1993	1814	488.55
6	A	1746	1589	129.52
7	A	1539	1401	13.52
8	A	1410	1283	11.52
9	A	1248	1135	313.61
10	A	1201	1093	0.09
11	A	697	634	51.14
12	A	684	623	179.35
13	A	268	244	83.06
14	A	233	212	130.79
15	A	96	87	0.67
16	A	75	68	168.27
17	A	68	62	13.01
18	A	49	45	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.075	0.546	-0.000
O2	2.463	-0.312	-0.000
O3	-0.349	0.935	0.000
H4	3.394	-0.189	0.000
H5	-1.055	1.565	-0.000
C6	-0.860	-0.287	0.000
O7	-2.011	-0.520	-0.000
H8	-0.072	-1.029	0.000

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9413	2.4554	1.5103	3.2918	3.0509	4.2232	2.6628
O2	0.9413		3.0761	0.9397	3.9871	3.3227	4.4790	2.6342
O3	2.4554	3.0761		3.9088	0.9458	1.3246	2.2091	1.9840
H4	1.5103	0.9397	3.9088		4.7827	4.2554	5.4159	3.5666
H5	3.2918	3.9871	0.9458	4.7827		1.8620	2.2934	2.7742
C6	3.0509	3.3227	1.3246	4.2554	1.8620		1.1749	1.0826
O7	4.2232	4.4790	2.2091	5.4159	2.2934	1.1749		2.0054
H8	2.6628	2.6342	1.9840	3.5666	2.7742	1.0826	2.0054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.821	H1	O3	H5	147.395
H1	O3	C6	103.553	O2	H1	O3	123.443
O3	C6	O7	124.103	O3	C6	H8	110.611
H5	O3	C6	109.051	O7	C6	H8	125.286

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

using model chemistry: HF_cp_opt/6-311+G(3df,2pd)

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	-0.475
4	H	0.000
5	H	0.155
6	C	1.003
7	O	-0.743
8	H	0.060

	x	y	z	Total
	2.445	2.469	0.001	3.475
CHELPG
AIM
ESP

	x	y	z
x	3.363	0.205	0.005
y	0.205	3.084	-0.003
z	0.005	-0.003	2.086

<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/6-311+G(3df,2pd)

States and conformations

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