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	hartrees
Energy at 0K	-264.905990
Energy at 298.15K	-264.909436
Counterpoise corrected energy	-264.905736
CP Energy at 298.15K	-264.909148
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.981262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4243	3845	125.79
2	A	4141	3752	22.34
3	A	4107	3721	116.11
4	A	3272	2965	15.46
5	A	1994	1806	487.64
6	A	1747	1583	128.60
7	A	1539	1394	13.43
8	A	1409	1277	11.23
9	A	1247	1130	314.01
10	A	1201	1088	0.10
11	A	697	631	50.70
12	A	685	621	179.82
13	A	280	253	78.95
14	A	238	215	130.43
15	A	99	89	0.98
16	A	78	71	169.00
17	A	68	61	13.76
18	A	52	47	0.02

Atom	x (Å)	y (Å)	z (Å)
H1	2.049	0.538	0.000
O2	2.450	-0.314	0.000
O3	-0.337	0.931	-0.000
H4	3.379	-0.179	0.000
H5	-1.038	1.566	0.000
C6	-0.857	-0.288	-0.000
O7	-2.010	-0.512	0.000
H8	-0.074	-1.036	-0.000

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9413	2.4181	1.5108	3.2536	3.0210	4.1927	2.6432
O2	0.9413		3.0516	0.9396	3.9616	3.3062	4.4638	2.6250
O3	2.4181	3.0516		3.8781	0.9459	1.3249	2.2091	1.9842
H4	1.5108	0.9396	3.8781		4.7491	4.2373	5.3995	3.5583
H5	3.2536	3.9616	0.9459	4.7491		1.8624	2.2936	2.7744
C6	3.0210	3.3062	1.3249	4.2373	1.8624		1.1748	1.0825
O7	4.1927	4.4638	2.2091	5.3995	2.2936	1.1748		2.0054
H8	2.6432	2.6250	1.9842	3.5583	2.7744	1.0825	2.0054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.884	H1	O3	H5	147.178
H1	O3	C6	103.758	O2	H1	O3	124.507
O3	C6	O7	124.087	O3	C6	H8	110.612
H5	O3	C6	109.064	O7	C6	H8	125.301

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

using model chemistry: HF/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	0.173
2	O	-0.291
3	O	-0.499
4	H	0.128
5	H	0.162
6	C	1.020
7	O	-0.784
8	H	0.090

	x	y	z	Total
	2.414	2.469	0.000	3.453
CHELPG
AIM
ESP

	x	y	z
x	4.819	0.150	-0.000
y	0.150	4.014	0.000
z	-0.000	0.000	3.023

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

States and conformations

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