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	hartrees
Energy at 0K	-264.914039
Energy at 298.15K	-264.917782
Nuclear repulsion energy	71.531523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4206	3828	146.36
2	A	4080	3713	46.31
3	A	4076	3709	188.99
4	A	3264	2970	20.20
5	A	1965	1788	501.23
6	A	1758	1600	121.73
7	A	1538	1399	11.54
8	A	1426	1298	28.47
9	A	1266	1152	305.56
10	A	1202	1094	0.06
11	A	701	638	64.11
12	A	698	635	181.09
13	A	444	404	95.27
14	A	325	296	149.72
15	A	137	125	7.51
16	A	63	57	30.62
17	A	48	44	110.44
18	A	46	42	20.75

Atom	x (Å)	y (Å)	z (Å)
H1	-1.870	0.391	-0.001
O2	-2.517	-0.297	-0.002
O3	0.223	0.858	-0.000
H4	-3.360	0.121	0.012
C5	0.748	-0.201	0.001
O6	2.049	-0.387	-0.000
H7	0.215	-1.144	0.003
H8	2.490	0.451	-0.002

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9448	2.1444	1.5140	2.6839	3.9959	2.5886	4.3601
O2	0.9448		2.9738	0.9401	3.2667	4.5676	2.8602	5.0627
O3	2.1444	2.9738		3.6576	1.1813	2.2102	2.0011	2.3029
H4	1.5140	0.9401	3.6576		4.1200	5.4327	3.7911	5.8586
C5	2.6839	3.2667	1.1813	4.1200		1.3148	1.0831	1.8598
O6	3.9959	4.5676	2.2102	5.4327	1.3148		1.9844	0.9469
H7	2.5886	2.8602	2.0011	3.7911	1.0831	1.9844		2.7782
H8	4.3601	5.0627	2.3029	5.8586	1.8598	0.9469	2.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.872	H1	O3	C5	103.811
O2	H1	O3	145.814	O3	C5	O6	124.534
O3	C5	H7	124.133	C5	O6	H8	109.558
O6	C5	H7	111.333

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

using model chemistry: HF_cp_opt/aug-cc-pVTZ

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	0.000
2	O	0.000
3	O	-0.547
4	H	0.000
5	C	-0.008
6	O	-0.306
7	H	0.627
8	H	0.234

	x	y	z	Total
	1.277	0.637	0.026	1.428
CHELPG
AIM
ESP

	x	y	z
x	3.236	-0.226	0.004
y	-0.226	3.325	-0.006
z	0.004	-0.006	2.169

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/aug-cc-pVTZ

States and conformations

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