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	hartrees
Energy at 0K	-265.927109
Energy at 298.15K	-265.918984
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3782	82.47
2	A'	3685	3643	30.18
3	A'	3617	3576	47.60
4	A'	3031	2997	7.00
5	A'	1768	1748	332.66
6	A'	1571	1553	125.10
7	A'	1357	1341	8.61
8	A'	1228	1214	5.04
9	A'	1072	1060	258.63
10	A'	597	590	33.27
11	A'	280	277	165.50
12	A'	133	132	1.55
13	A'	76	76	15.87
14	A"	1009	997	6.63
15	A"	665	657	147.00
16	A"	328	324	78.13
17	A"	67	66	107.02
18	A"	42	42	83.78

Atom	x (Å)	y (Å)
H1	0.152	-1.982
O2	1.122	-2.087
O3	-0.977	-0.092
H4	1.288	-3.045
H5	-1.839	0.381
C6	0.000	0.867
O7	-0.219	2.062
H8	0.992	0.376

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9758	2.2017	1.5552	3.0899	2.8525	4.0610	2.5030
O2	0.9758		2.8959	0.9720	3.8546	3.1592	4.3603	2.4662
O3	2.2017	2.8959		3.7211	0.9831	1.3684	2.2831	2.0234
H4	1.5552	0.9720	3.7211		4.6379	4.1175	5.3243	3.4333
H5	3.0899	3.8546	0.9831	4.6379		1.9018	2.3342	2.8306
C6	2.8525	3.1592	1.3684	4.1175	1.9018		1.2155	1.1064
O7	4.0610	4.3603	2.2831	5.3243	2.3342	1.2155		2.0759
H8	2.5030	2.4662	2.0234	3.4333	2.8306	1.1064	2.0759

Number	Element	Mulliken
1	H	0.367
2	O	-0.731
3	O	-0.429
4	H	0.372
5	H	0.374
6	C	0.252
7	O	-0.394
8	H	0.189

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

using model chemistry: PBEPBE_cp/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.737	-2.787	0.000	3.284
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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