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	hartrees
Energy at 0K	-266.212814
Energy at 298.15K	-266.204708
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3776	95.87
2	A	3791	3649	25.55
3	A	3737	3598	66.80
4	A	3120	3004	6.34
5	A	1821	1753	372.00
6	A	1605	1545	134.06
7	A	1407	1355	9.11
8	A	1273	1225	6.56
9	A	1115	1074	289.96
10	A	1058	1018	3.06
11	A	668	643	167.42
12	A	622	599	37.53
13	A	327	315	87.50
14	A	283	272	165.16
15	A	133	128	1.43
16	A	77	74	17.00
17	A	74	71	176.19
18	A	57	55	20.53

Atom	x (Å)	y (Å)	z (Å)
H1	1.925	0.534	-0.000
O2	2.345	-0.338	-0.000
O3	-0.258	0.944	0.000
H4	3.298	-0.186	0.002
H5	-0.981	1.596	-0.000
C6	-0.815	-0.294	0.000
O7	-2.004	-0.497	-0.000
H8	-0.025	-1.055	0.000

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9676	2.2205	1.5503	3.0938	2.8621	4.0614	2.5154
O2	0.9676		2.9013	0.9643	3.8474	3.1603	4.3518	2.4766
O3	2.2205	2.9013		3.7306	0.9738	1.3582	2.2639	2.0129
H4	1.5503	0.9643	3.7306		4.6350	4.1138	5.3103	3.4344
H5	3.0938	3.8474	0.9738	4.6350		1.8977	2.3292	2.8183
C6	2.8621	3.1603	1.3582	4.1138	1.8977		1.2060	1.0966
O7	4.0614	4.3518	2.2639	5.3103	2.3292	1.2060		2.0559
H8	2.5154	2.4766	2.0129	3.4344	2.8183	1.0966	2.0559

Number	Element	Mulliken
1	H	0.373
2	O	-0.738
3	O	-0.480
4	H	0.374
5	H	0.381
6	C	0.350
7	O	-0.437
8	H	0.176

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

using model chemistry: B3LYPultrafine_cp/6-31+G**

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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HF vs MP2 Bad vib. Calc. vs exp. 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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
	2.170	2.576	0.005	3.368
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp/6-31+G**

States and conformations

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