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	hartrees
Energy at 0K	-264.597893
Energy at 298.15K	-264.602614
Nuclear repulsion energy	119.175828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3441	27.56
2	A	3495	3344	19.56
3	A	3427	3279	95.77
4	A	3175	3038	8.22
5	A	1726	1652	198.70
6	A	1711	1637	78.38
7	A	1370	1311	10.83
8	A	1348	1290	11.15
9	A	1152	1102	9.56
10	A	1101	1054	205.99
11	A	710	679	197.54
12	A	652	623	335.96
13	A	614	587	245.00
14	A	343	328	106.77
15	A	303	290	109.05
16	A	227	217	0.48
17	A	173	165	26.47
18	A	148	142	12.56

Atom	x (Å)	y (Å)	z (Å)
H1	-1.681	0.507	-0.151
O2	-2.214	-0.333	-0.092
O3	0.177	1.027	0.009
H4	-2.574	-0.345	0.830
C5	0.557	-0.142	-0.015
O6	1.860	-0.519	0.011
H7	-0.114	-0.995	-0.061
H8	2.444	0.287	0.045

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9968	1.9355	1.5766	2.3340	3.6904	2.1725	4.1349
O2	0.9968		2.7522	0.9902	2.7788	4.0799	2.2022	4.7007
O3	1.9355	2.7522		3.1815	1.2287	2.2856	2.0434	2.3846
H4	1.5766	0.9902	3.1815		3.2495	4.5128	2.6961	5.1181
C5	2.3340	2.7788	1.2287	3.2495		1.3571	1.0865	1.9356
O6	3.6904	4.0799	2.2856	4.5128	1.3571		2.0319	0.9960
H7	2.1725	2.2022	2.0434	2.6961	1.0865	2.0319		2.8629
H8	4.1349	4.7007	2.3846	5.1181	1.9356	0.9960	2.8629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.021	H1	O3	C5	92.312
O2	H1	O3	137.283	O3	C5	O6	124.162
O3	C5	H7	123.804	C5	O6	H8	109.731
O6	C5	H7	112.034

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

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	0.355
2	O	-0.683
3	O	-0.487
4	H	0.330
5	C	0.394
6	O	-0.545
7	H	0.258
8	H	0.378

	x	y	z	Total
	1.614	0.678	1.603	2.374
CHELPG
AIM
ESP

	x	y	z
x	4.061	-0.007	-0.284
y	-0.007	2.975	-0.020
z	-0.284	-0.020	1.590

<r²>	112.414
(<r²>)^1/2	10.603

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

using model chemistry: B1B95/3-21G

States and conformations

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