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	hartrees
Energy at 0K	-266.188722
Energy at 298.15K	-266.193921
Counterpoise corrected energy	-266.182330
CP Energy at 298.15K	-266.187349
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.729182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3634	62.53
2	A	3566	3416	260.31
3	A	3191	3057	561.97
4	A	3086	2956	145.90
5	A	1802	1727	302.16
6	A	1722	1649	112.28
7	A	1504	1441	1.75
8	A	1413	1354	14.24
9	A	1249	1197	193.65
10	A	1079	1034	28.72
11	A	996	954	121.17
12	A	759	727	284.80
13	A	694	665	55.14
14	A	403	386	92.50
15	A	333	319	74.67
16	A	267	256	44.07
17	A	217	208	17.70
18	A	210	201	12.35

Atom	x (Å)	y (Å)	z (Å)
H1	0.435	0.950	-0.040
O2	-0.551	1.136	-0.002
O3	1.878	-0.011	-0.093
C4	-1.182	-0.029	0.017
O5	-0.659	-1.131	-0.001
H6	-2.271	0.115	0.054
H7	2.311	-0.068	0.773
H8	1.267	-0.780	-0.117

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0034	1.7352	1.8906	2.3504	2.8333	2.2845	1.9209
O2	1.0034		2.6880	1.3255	2.2695	2.0019	3.2005	2.6437
O3	1.7352	2.6880		3.0626	2.7750	4.1544	0.9700	0.9822
C4	1.8906	1.3255	3.0626		1.2196	1.0993	3.5747	2.5654
O5	2.3504	2.2695	2.7750	1.2196		2.0380	3.2484	1.9615
H6	2.8333	2.0019	4.1544	1.0993	2.0380		4.6425	3.6540
H7	2.2845	3.2005	0.9700	3.5747	3.2484	4.6425		1.5459
H8	1.9209	2.6437	0.9822	2.5654	1.9615	3.6540	1.5459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.741	H1	O3	H7	112.108
H1	O3	H8	85.191	O2	H1	O3	157.102
O2	C4	O5	126.121	O2	C4	H6	110.952
O5	C4	H6	122.927	H7	O3	H8	104.720

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

using model chemistry: B3LYPultrafine/6-31G*

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	0.439
2	O	-0.546
3	O	-0.791
4	C	0.374
5	O	-0.452
6	H	0.149
7	H	0.404
8	H	0.423

	x	y	z	Total
	0.362	0.168	1.477	1.530
CHELPG
AIM
ESP

	x	y	z
x	4.404	-0.163	0.203
y	-0.163	3.751	-0.001
z	0.203	-0.001	2.067

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)