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	hartrees
Energy at 0K	-264.913059
Energy at 298.15K	-264.905003
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4206	3829	145.80
2	A	4080	3715	53.74
3	A	4075	3710	182.58
4	A	3264	2972	20.03
5	A	1965	1789	500.17
6	A	1757	1600	122.43
7	A	1538	1400	11.58
8	A	1426	1299	28.48
9	A	1266	1153	305.63
10	A	1202	1095	0.07
11	A	701	638	64.08
12	A	698	636	180.92
13	A	444	404	96.06
14	A	325	296	150.06
15	A	137	125	7.58
16	A	63	57	55.57
17	A	53	48	86.39
18	A	47	43	19.47

Atom	x (Å)	y (Å)	z (Å)
H1	1.867	0.392	-0.000
O2	2.512	-0.298	-0.000
O3	-0.223	0.860	-0.000
H4	3.356	0.117	0.001
C5	-0.745	-0.200	0.000
O6	-2.046	-0.390	0.000
H7	-0.209	-1.141	0.000
H8	-2.489	0.447	-0.000

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9448	2.1416	1.5140	2.6781	3.9901	2.5807	4.3558
O2	0.9448		2.9701	0.9401	3.2586	4.5589	2.8488	5.0560
O3	2.1416	2.9701		3.6550	1.1814	2.2102	2.0011	2.3029
H4	1.5140	0.9401	3.6550		4.1129	5.4253	3.7802	5.8536
C5	2.6781	3.2586	1.1814	4.1129		1.3147	1.0831	1.8598
O6	3.9901	4.5589	2.2102	5.4253	1.3147		1.9845	0.9469
H7	2.5807	2.8488	2.0011	3.7802	1.0831	1.9845		2.7783
H8	4.3558	5.0560	2.3029	5.8536	1.8598	0.9469	2.7783

Number	Element	Mulliken
1	H	0.298
2	O	-0.451
3	O	-0.560
4	H	0.169
5	C	0.008
6	O	-0.345
7	H	0.668
8	H	0.214

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

using model chemistry: HF_cp/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-1.267	0.632	0.002	1.416
CHELPG
AIM
ESP

<r²>	132.302
(<r²>)^1/2	11.502

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

using model chemistry: HF_cp/aug-cc-pVTZ

States and conformations

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