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	hartrees
Energy at 0K	-266.309600
Energy at 298.15K	-266.313022
Counterpoise corrected energy	-266.309329
CP Energy at 298.15K	-266.312677
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.291604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3914	3796	108.61
2	A	3802	3688	40.47
3	A	3743	3630	69.65
4	A	3076	2984	12.03
5	A	1823	1768	362.92
6	A	1628	1579	101.77
7	A	1409	1366	6.48
8	A	1283	1245	2.93
9	A	1107	1074	277.71
10	A	1061	1029	1.87
11	A	659	639	143.43
12	A	630	611	35.36
13	A	341	331	83.54
14	A	260	253	125.38
15	A	125	121	3.35
16	A	64	62	52.24
17	A	52	50	18.51
18	A	38	37	81.88

Atom	x (Å)	y (Å)	z (Å)
H1	1.898	0.474	-0.004
O2	2.421	-0.334	-0.038
O3	-0.253	0.908	0.006
H4	3.316	-0.079	0.196
H5	-0.944	1.586	-0.038
C6	-0.860	-0.301	0.021
O7	-2.044	-0.459	-0.011
H8	-0.103	-1.091	0.066

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9632	2.1942	1.5353	3.0518	2.8645	4.0504	2.5415
O2	0.9632		2.9483	0.9601	3.8739	3.2809	4.4659	2.6369
O3	2.1942	2.9483		3.7079	0.9693	1.3526	2.2527	2.0053
H4	1.5353	0.9601	3.7079		4.5798	4.1852	5.3769	3.5682
H5	3.0518	3.8739	0.9693	4.5798		1.8903	2.3226	2.8081
C6	2.8645	3.2809	1.3526	4.1852	1.8903		1.1948	1.0945
O7	4.0504	4.4659	2.2527	5.3769	2.3226	1.1948		2.0419
H8	2.5415	2.6369	2.0053	3.5682	2.8081	1.0945	2.0419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.931	H1	O3	H5	146.797
H1	O3	C6	105.247	O2	H1	O3	134.264
O3	C6	O7	124.212	O3	C6	H8	109.608
H5	O3	C6	107.858	O7	C6	H8	126.180

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

using model chemistry: B3LYPultrafine/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	0.221
2	O	-0.389
3	O	-0.431
4	H	0.171
5	H	0.215
6	C	0.704
7	O	-0.609
8	H	0.118

	x	y	z	Total
	1.749	2.399	0.447	3.002
CHELPG
AIM
ESP

	x	y	z
x	5.730	0.232	0.051
y	0.232	4.686	-0.028
z	0.051	-0.028	3.444

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine/6-311+G(3df,2pd)

States and conformations

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