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	hartrees
Energy at 0K	-266.217723
Energy at 298.15K	-266.221557
Counterpoise corrected energy	-266.217134
CP Energy at 298.15K	-266.220871
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.828208

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3908	3762	108.51
2	A	3731	3592	42.27
3	A	3715	3577	234.30
4	A	3119	3003	11.50
5	A	1794	1727	389.37
6	A	1617	1556	141.77
7	A	1405	1352	4.59
8	A	1309	1261	25.45
9	A	1151	1108	258.68
10	A	1063	1023	3.08
11	A	694	668	173.53
12	A	633	609	54.31
13	A	495	476	105.44
14	A	361	347	206.82
15	A	171	165	6.58
16	A	78	75	54.35
17	A	52	50	108.84
18	A	52	50	30.75

Atom	x (Å)	y (Å)	z (Å)
H1	1.772	0.404	-0.000
O2	2.425	-0.316	-0.000
O3	-0.171	0.887	-0.000
H4	3.295	0.098	0.001
C5	-0.704	-0.203	0.000
O6	-2.030	-0.396	0.000
H7	-0.166	-1.158	0.000
H8	-2.464	0.476	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9721	2.0023	1.5533	2.5492	3.8852	2.4893	4.2363
O2	0.9721		2.8612	0.9637	3.1306	4.4552	2.7238	4.9521
O3	2.0023	2.8612		3.5547	1.2135	2.2589	2.0457	2.3292
H4	1.5533	0.9637	3.5547		4.0100	5.3475	3.6816	5.7709
C5	2.5492	3.1306	1.2135	4.0100		1.3400	1.0966	1.8862
O6	3.8852	4.4552	2.2589	5.3475	1.3400		2.0138	0.9743
H7	2.4893	2.7238	2.0457	3.6816	1.0966	2.0138		2.8199
H8	4.2363	4.9521	2.3292	5.7709	1.8862	0.9743	2.8199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.723	H1	O3	C5	102.082
O2	H1	O3	146.138	O3	C5	O6	124.347
O3	C5	H7	124.565	C5	O6	H8	108.139
O6	C5	H7	111.088

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYPultrafine/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	0.381
2	O	-0.756
3	O	-0.473
4	H	0.361
5	C	0.349
6	O	-0.396
7	H	0.171
8	H	0.363

	x	y	z	Total
	-1.293	1.026	0.001	1.651
CHELPG
AIM
ESP

	x	y	z
x	5.410	0.289	0.000
y	0.289	4.282	-0.000
z	0.000	-0.000	2.928

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)