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	hartrees
Energy at 0K	-266.214133
Energy at 298.15K	-266.217611
Nuclear repulsion energy	69.811218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3923	3782	94.13
2	A	3792	3655	25.79
3	A	3737	3602	66.40
4	A	3119	3007	7.06
5	A	1821	1756	375.56
6	A	1604	1547	139.15
7	A	1408	1357	8.68
8	A	1274	1228	6.80
9	A	1116	1076	290.21
10	A	1057	1019	3.29
11	A	666	642	171.51
12	A	622	600	38.70
13	A	322	311	96.04
14	A	276	266	172.97
15	A	127	123	1.33
16	A	73	71	16.25
17	A	65	63	129.27
18	A	47	45	66.18

Atom	x (Å)	y (Å)	z (Å)
H1	-1.937	0.529	-0.000
O2	-2.369	-0.336	-0.000
O3	0.266	0.943	0.000
H4	-3.319	-0.172	0.000
H5	0.989	1.595	-0.000
C6	0.825	-0.295	0.000
O7	2.013	-0.497	-0.000
H8	0.036	-1.057	0.000

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9673	2.2412	1.5503	3.1138	2.8814	4.0811	2.5311
O2	0.9673		2.9293	0.9643	3.8740	3.1940	4.3856	2.5109
O3	2.2412	2.9293		3.7548	0.9738	1.3579	2.2640	2.0131
H4	1.5503	0.9643	3.7548		4.6567	4.1458	5.3428	3.4702
H5	3.1138	3.8740	0.9738	4.6567		1.8974	2.3295	2.8184
C6	2.8814	3.1940	1.3579	4.1458	1.8974		1.2060	1.0967
O7	4.0811	4.3856	2.2640	5.3428	2.3295	1.2060		2.0554
H8	2.5311	2.5109	2.0131	3.4702	2.8184	1.0967	2.0554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.756	H1	O3	H5	148.564
H1	O3	C6	103.643	O2	H1	O3	127.208
O3	C6	O7	123.916	O3	C6	H8	109.742
H5	O3	C6	107.792	O7	C6	H8	126.342

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

using model chemistry: B3LYPultrafine_cp_opt/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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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	-0.410
4	H	0.000
5	H	0.360
6	C	0.340
7	O	-0.430
8	H	0.140

	x	y	z	Total
	-2.139	2.595	0.001	3.363
CHELPG
AIM
ESP

	x	y	z
x	3.726	0.322	0.000
y	0.322	3.390	-0.000
z	0.000	-0.000	1.943

<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_opt/6-31+G**

States and conformations

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