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	hartrees
Energy at 0K	-265.814846
Energy at 298.15K	-265.819684
Counterpoise corrected energy	-265.724007
CP Energy at 298.15K	-265.728734
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	123.936619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3946	3749	116.46
2	A	3724	3538	229.88
3	A	3438	3266	587.35
4	A	3122	2966	58.59
5	A	1777	1688	309.72
6	A	1623	1542	127.06
7	A	1458	1385	1.75
8	A	1396	1327	13.75
9	A	1227	1165	229.62
10	A	1081	1027	10.61
11	A	932	885	115.80
12	A	698	663	45.01
13	A	604	574	139.38
14	A	367	349	71.13
15	A	252	239	98.74
16	A	217	207	25.95
17	A	189	180	45.75
18	A	175	167	16.40

Atom	x (Å)	y (Å)	z (Å)
H1	0.390	0.957	0.007
O2	-0.580	1.131	0.009
O3	1.886	0.008	-0.088
C4	-1.197	-0.042	0.006
O5	-0.659	-1.128	0.004
H6	-2.282	0.090	0.008
H7	2.577	-0.099	0.568
H8	1.321	-0.777	-0.015

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9853	1.7741	1.8749	2.3338	2.8087	2.4924	1.9675
O2	0.9853		2.7112	1.3249	2.2605	1.9947	3.4339	2.6928
O3	1.7741	2.7112		3.0849	2.7880	4.1696	0.9586	0.9695
C4	1.8749	1.3249	3.0849		1.2130	1.0926	3.8164	2.6231
O5	2.3338	2.2605	2.7880	1.2130		2.0299	3.4422	2.0104
H6	2.8087	1.9947	4.1696	1.0926	2.0299		4.8949	3.7055
H7	2.4924	3.4339	0.9586	3.8164	3.4422	4.8949		1.5419
H8	1.9675	2.6928	0.9695	2.6231	2.0104	3.7055	1.5419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.591	H1	O3	H7	129.119
H1	O3	H8	86.400	O2	H1	O3	157.603
O2	C4	O5	125.866	O2	C4	H6	110.833
O5	C4	H6	123.301	H7	O3	H8	106.206

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

using model chemistry: MP2/6-311+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	0.324
2	O	-0.580
3	O	-0.386
4	C	0.988
5	O	-0.780
6	H	0.059
7	H	0.092
8	H	0.283

	x	y	z	Total
	0.365	0.331	1.242	1.336
CHELPG
AIM
ESP

	x	y	z
x	5.366	-0.081	0.098
y	-0.081	3.400	-0.193
z	0.098	-0.193	4.958

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/6-311+G(3df,2pd)

States and conformations

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