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	hartrees
Energy at 0K	-265.522696
Energy at 298.15K	-265.527208
Nuclear repulsion energy	9.102289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3984	3748	124.70
2	A	3796	3571	98.72
3	A	3560	3349	476.08
4	A	3190	3000	53.88
5	A	1779	1674	327.02
6	A	1626	1529	186.25
7	A	1452	1366	0.25
8	A	1384	1302	14.72
9	A	1211	1139	255.57
10	A	1077	1013	10.31
11	A	862	811	168.00
12	A	674	634	41.20
13	A	518	488	149.87
14	A	342	321	104.46
15	A	199	187	103.39
16	A	183	173	6.82
17	A	169	159	63.73
18	A	144	136	66.84

Atom	x (Å)	y (Å)	z (Å)
H1	0.341	0.997	0.010
O2	-0.633	1.139	0.008
O3	1.952	0.024	-0.074
C4	-1.235	-0.056	0.004
O5	-0.672	-1.144	0.005
H6	-2.320	0.062	-0.000
H7	2.752	-0.065	0.454
H8	1.462	-0.810	-0.004

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9849	1.8837	1.8958	2.3687	2.8208	2.6717	2.1273
O2	0.9849		2.8166	1.3382	2.2832	2.0011	3.6207	2.8623
O3	1.8837	2.8166		3.1885	2.8727	4.2725	0.9626	0.9699
C4	1.8958	1.3382	3.1885		1.2246	1.0916	4.0121	2.8006
O5	2.3687	2.2832	2.8727	1.2246		2.0424	3.6175	2.1599
H6	2.8208	2.0011	4.2725	1.0916	2.0424		5.0938	3.8817
H7	2.6717	3.6207	0.9626	4.0121	3.6175	5.0938		1.5584
H8	2.1273	2.8623	0.9699	2.8006	2.1599	3.8817	1.5584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.433	H1	O3	H7	137.239
H1	O3	H8	90.569	O2	H1	O3	156.979
O2	C4	O5	125.917	O2	C4	H6	110.477
O5	C4	H6	123.605	H7	O3	H8	107.494

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

using model chemistry: MP2_cp_opt/6-31+G**

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	0.000
2	O	0.000
3	O	-0.737
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.368
8	H	0.369

	x	y	z	Total
	0.664	0.164	1.142	1.331
CHELPG
AIM
ESP

	x	y	z
x	1.051	0.064	0.071
y	0.064	1.006	0.053
z	0.071	0.053	1.015

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2_cp_opt/6-31+G**

States and conformations

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