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	hartrees
Energy at 0K	-266.026630
Energy at 298.15K	-266.030022
Counterpoise corrected energy	-266.026526
CP Energy at 298.15K	-266.029917
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	115.304021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3742	91.48
2	A	3665	3624	47.73
3	A	3595	3555	49.14
4	A	2986	2952	13.78
5	A	1761	1742	326.02
6	A	1591	1574	83.56
7	A	1351	1336	6.09
8	A	1237	1223	2.01
9	A	1060	1048	247.92
10	A	1009	998	4.53
11	A	656	649	123.53
12	A	602	596	32.23
13	A	346	343	95.34
14	A	233	231	99.48
15	A	119	117	6.21
16	A	78	77	86.05
17	A	50	49	1.17
18	A	47	47	40.39

Atom	x (Å)	y (Å)	z (Å)
H1	1.897	0.468	-0.008
O2	2.447	-0.332	-0.070
O3	-0.246	0.911	0.010
H4	3.274	-0.101	0.380
H5	-0.950	1.588	-0.063
C6	-0.869	-0.304	0.035
O7	-2.064	-0.458	-0.018
H8	-0.106	-1.099	0.109

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9731	2.1880	1.5402	3.0600	2.8710	4.0672	2.5453
O2	0.9731		2.9671	0.9697	3.9026	3.3173	4.5129	2.6714
O3	2.1880	2.9671		3.6814	0.9800	1.3649	2.2756	2.0175
H4	1.5402	0.9697	3.6814		4.5714	4.1620	5.3648	3.5345
H5	3.0600	3.9026	0.9800	4.5714		1.8960	2.3297	2.8224
C6	2.8710	3.3173	1.3649	4.1620	1.8960		1.2064	1.1049
O7	4.0672	4.5129	2.2756	5.3648	2.3297	1.2064		2.0647
H8	2.5453	2.6714	2.0175	3.5345	2.8224	1.1049	2.0647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.899	H1	O3	H5	147.484
H1	O3	C6	105.464	O2	H1	O3	136.127
O3	C6	O7	124.386	O3	C6	H8	109.093
H5	O3	C6	106.767	O7	C6	H8	126.520

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

using model chemistry: PBEPBEultrafine/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	0.224
2	O	-0.360
3	O	-0.185
4	H	0.146
5	H	0.137
6	C	0.044
7	O	-0.459
8	H	0.453

	x	y	z	Total
	1.451	2.254	0.786	2.793
CHELPG
AIM
ESP

	x	y	z
x	6.338	0.273	0.093
y	0.273	5.283	-0.057
z	0.093	-0.057	3.900

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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