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	hartrees
Energy at 0K	-264.551862
Energy at 298.15K	-264.556289
HF Energy	-264.551862
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3475	3416	18.96
2	A	3377	3319	5.16
3	A	3336	3279	23.46
4	A	3005	2954	22.61
5	A	1717	1688	173.23
6	A	1692	1663	49.17
7	A	1383	1360	35.73
8	A	1222	1202	36.72
9	A	1133	1114	11.19
10	A	977	960	217.90
11	A	660	648	172.99
12	A	618	608	253.05
13	A	563	553	119.78
14	A	364	358	99.83
15	A	235	231	79.98
16	A	199	196	6.58
17	A	144	141	31.12
18	A	123	121	7.14

Atom	x (Å)	y (Å)	z (Å)
H1	1.734	0.510	-0.218
O2	2.226	-0.356	-0.090
O3	-0.228	1.047	0.011
H4	2.414	-0.370	0.893
H5	-1.013	1.672	0.034
C6	-0.703	-0.284	-0.016
O7	-1.888	-0.592	0.011
H8	0.207	-0.900	-0.066

	H1	O2	O3	H4	H5	C6	O7	H8
H1		1.0039	2.0476	1.5718	2.9942	2.5714	3.7935	2.0850
O2	1.0039		2.8283	1.0011	3.8236	2.9300	4.1218	2.0912
O3	2.0476	2.8283		3.1248	1.0040	1.4136	2.3324	1.9967
H4	1.5718	1.0011	3.1248		4.0808	3.2474	4.3971	2.4642
H5	2.9942	3.8236	1.0040	4.0808		1.9817	2.4269	2.8490
C6	2.5714	2.9300	1.4136	3.2474	1.9817		1.2250	1.0994
O7	3.7935	4.1218	2.3324	4.3971	2.4269	1.2250		2.1189
H8	2.0850	2.0912	1.9967	2.4642	2.8490	1.0994	2.1189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.709	H1	O3	H5	149.427
H1	O3	C6	98.747	O2	H1	O3	127.942
O3	C6	O7	125.991	O3	C6	H8	106.287
H5	O3	C6	111.633	O7	C6	H8	127.723

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

using model chemistry: B97D3/3-21G

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	0.344
2	O	-0.630
3	O	-0.535
4	H	0.326
5	H	0.362
6	C	0.340
7	O	-0.443
8	H	0.237

	x	y	z	Total
	0.430	2.457	1.484	2.903
CHELPG
AIM
ESP

	x	y	z
x	3.977	0.011	0.224
y	0.011	3.382	-0.062
z	0.224	-0.062	1.733

<r²>	114.268
(<r²>)^1/2	10.690

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

using model chemistry: B97D3/3-21G

States and conformations

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