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	hartrees
Energy at 0K	-266.217721
Energy at 298.15K	-266.221576
Counterpoise corrected energy	-266.217132
CP Energy at 298.15K	-266.220970
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.880228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
18	A	3909	3769	108.45
17	A	3733	3599	41.62
16	A	3718	3584	228.52
15	A	3120	3009	11.31
14	A	1794	1729	387.21
13	A	1616	1558	143.77
12	A	1405	1355	4.62
11	A	1309	1262	25.46
10	A	1151	1110	259.27
9	A	1063	1025	3.08
8	A	693	668	173.69
7	A	633	610	54.06
6	A	494	477	105.27
5	A	360	348	207.01
4	A	171	165	6.73
3	A	81	78	117.54
2	A	57	55	54.53
1	A	56	54	22.60

Atom	x (Å)	y (Å)	z (Å)
H1	1.774	0.410	0.000
O2	2.418	-0.318	-0.000
O3	-0.174	0.893	0.000
H4	3.293	0.087	0.001
C5	-0.700	-0.200	0.000
O6	-2.025	-0.401	-0.000
H7	-0.157	-1.153	0.001
H8	-2.464	0.468	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9720	2.0065	1.5534	2.5482	3.8845	2.4833	4.2381
O2	0.9720		2.8609	0.9637	3.1210	4.4444	2.7070	4.9454
O3	2.0065	2.8609		3.5593	1.2135	2.2590	2.0456	2.3293
H4	1.5534	0.9637	3.5593		4.0038	5.3407	3.6656	5.7698
C5	2.5482	3.1210	1.2135	4.0038		1.3400	1.0966	1.8863
O6	3.8845	4.4444	2.2590	5.3407	1.3400		2.0140	0.9743
H7	2.4833	2.7070	2.0456	3.6656	1.0966	2.0140		2.8200
H8	4.2381	4.9454	2.3293	5.7698	1.8863	0.9743	2.8200

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.732	H1	O3	C5	101.788
O2	H1	O3	145.484	O3	C5	O6	124.348
O3	C5	H7	124.552	C5	O6	H8	108.141
O6	C5	H7	111.101

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

using model chemistry: B3LYP/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	-0.474
4	H	0.361
5	C	0.349
6	O	-0.396
7	H	0.172
8	H	0.363

	x	y	z	Total
	-1.254	1.012	0.004	1.611
CHELPG
AIM
ESP

	x	y	z
x	5.404	0.288	0.000
y	0.288	4.286	-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: B3LYP/6-31+G**

States and conformations

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