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	hartrees
Energy at 0K	-266.080568
Energy at 298.15K	-266.084483
Nuclear repulsion energy	117.137960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3889	3721	58.12
2	A	3770	3607	15.72
3	A	3713	3552	55.21
4	A	3130	2995	11.01
5	A	1883	1801	314.41
6	A	1722	1648	75.26
7	A	1417	1356	11.43
8	A	1303	1247	7.88
9	A	1153	1103	261.14
10	A	1078	1032	1.81
11	A	702	672	160.05
12	A	625	598	53.68
13	A	470	450	258.36
14	A	229	219	121.39
15	A	160	153	83.14
16	A	138	132	0.59
17	A	112	107	8.50
18	A	84	80	10.03

Atom	x (Å)	y (Å)	z (Å)
H1	1.880	0.497	-0.200
O2	2.387	-0.319	-0.090
O3	-0.267	0.954	0.009
H4	2.722	-0.263	0.813
H5	-1.017	1.576	0.011
C6	-0.796	-0.288	-0.001
O7	-1.974	-0.517	0.006
H8	0.018	-1.023	-0.017

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9670	2.2057	1.5206	3.0990	2.7958	3.9904	2.4106
O2	0.9670		2.9462	0.9652	3.8979	3.1846	4.3666	2.4729
O3	2.2057	2.9462		3.3267	0.9741	1.3502	2.2534	1.9977
H4	1.5206	0.9652	3.3267		4.2437	3.6112	4.7716	2.9292
H5	3.0990	3.8979	0.9741	4.2437		1.8774	2.3020	2.7976
C6	2.7958	3.1846	1.3502	3.6112	1.8774		1.2000	1.0963
O7	3.9904	4.3666	2.2534	4.7716	2.3020	1.2000		2.0546
H8	2.4106	2.4729	1.9977	2.9292	2.7976	1.0963	2.0546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.809	H1	O3	H5	151.890
H1	O3	C6	100.919	O2	H1	O3	132.456
O3	C6	O7	124.062	O3	C6	H8	109.046
H5	O3	C6	106.634	O7	C6	H8	126.893

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

using model chemistry: B1B95/3-21G

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	0.416
2	O	-0.805
3	O	-0.561
4	H	0.397
5	H	0.422
6	C	0.349
7	O	-0.410
8	H	0.192

	x	y	z	Total
	0.748	2.372	1.377	2.842
CHELPG
AIM
ESP

	x	y	z
x	4.208	0.043	0.204
y	0.043	3.522	-0.024
z	0.204	-0.024	2.136

<r²>	123.395
(<r²>)^1/2	11.108

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

using model chemistry: B1B95/3-21G

States and conformations

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