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	hartrees
Energy at 0K	-131.733910
Energy at 298.15K	-131.738543
HF Energy	-131.472666
Counterpoise corrected energy	-131.726046
CP Energy at 298.15K	-131.730652
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.567072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3497	3464
2	A'	3487	3454
3	A'	3350	3319
4	A'	3286	3255
5	A'	1799	1782
6	A'	1772	1756
7	A'	1084	1074
8	A'	522	517
9	A'	237	234
10	A'	217	215
11	A"	3488	3455
12	A"	1768	1752
13	A"	835	828
14	A"	202	200
15	A"	33	32

Atom	x (Å)	y (Å)	z (Å)
H1	-0.042	0.545	0.000
O2	-0.041	1.550	0.000
N3	-0.041	-1.373	0.000
H4	0.920	1.804	0.000
H5	0.871	-1.844	0.000
H6	-0.568	-1.645	0.838
H7	-0.568	-1.645	-0.838

	H1	O2	N3	H4	H5	H6	H7
H1		1.0048	1.9181	1.5845	2.5575	2.4030	2.4030
O2	1.0048		2.9229	0.9943	3.5142	3.3445	3.3445
N3	1.9181	2.9229		3.3194	1.0264	1.0265	1.0265
H4	1.5845	0.9943	3.3194		3.6483	3.8487	3.8487
H5	2.5575	3.5142	1.0264	3.6483		1.6774	1.6774
H6	2.4030	3.3445	1.0265	3.8487	1.6774		1.6753
H7	2.4030	3.3445	1.0265	3.8487	1.6774	1.6753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.861	H1	N3	H5	117.330
H1	N3	H6	105.335	H1	N3	H7	105.335
O2	H1	N3	179.927	H5	N3	H6	109.585
H5	N3	H7	109.585	H6	N3	H7	109.374

All results from a given calculation for H₂ONH₃ (Water Ammonia Dimer)

using model chemistry: CCSD(T)/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	H	0.403
2	O	-0.789
3	N	-0.866
4	H	0.323
5	H	0.305
6	H	0.312
7	H	0.312

	x	y	z	Total
	1.489	-4.523	0.000	4.762
CHELPG
AIM
ESP

<r²>	55.933
(<r²>)^1/2	7.479

All results from a given calculation for H2ONH3 (Water Ammonia Dimer)

using model chemistry: CCSD(T)/3-21G

States and conformations

All results from a given calculation for H₂ONH₃ (Water Ammonia Dimer)