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	hartrees
Energy at 0K	-133.071607
Energy at 298.15K	-133.075929
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	38.815617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3873	3752	51.84
2	A'	3585	3473	10.11
3	A'	3570	3459	557.31
4	A'	3470	3361	0.76
5	A'	1679	1626	10.75
6	A'	1656	1605	56.59
7	A'	1085	1051	138.99
8	A'	454	440	83.31
9	A'	199	192	23.58
10	A'	175	170	24.65
11	A"	3588	3476	9.00
12	A"	1668	1616	20.05
13	A"	698	676	103.18
14	A"	168	163	30.71
15	A"	13	13	75.71

Atom	x (Å)	y (Å)	z (Å)
H1	-0.034	0.589	0.000
O2	0.039	1.560	0.000
N3	0.039	-1.385	0.000
H4	-0.865	1.880	0.000
H5	1.031	-1.589	0.000
H6	-0.359	-1.832	0.816
H7	-0.359	-1.832	-0.816

	H1	O2	N3	H4	H5	H6	H7
H1		0.9739	1.9754	1.5359	2.4240	2.5758	2.5758
O2	0.9739		2.9452	0.9591	3.3014	3.5119	3.5119
N3	1.9754	2.9452		3.3884	1.0128	1.0125	1.0125
H4	1.5359	0.9591	3.3884		3.9535	3.8350	3.8350
H5	2.4240	3.3014	1.0128	3.9535		1.6307	1.6307
H6	2.5758	3.5119	1.0125	3.8350	1.6307		1.6328
H7	2.5758	3.5119	1.0125	3.8350	1.6307	1.6328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.233	H1	N3	H5	103.703
H1	N3	H6	115.271	H1	N3	H7	115.271
O2	H1	N3	173.607	H5	N3	H6	107.250
H5	N3	H7	107.250	H6	N3	H7	107.483

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

using model chemistry: B3LYP/cc-pVQZ

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	0.293
2	O	-0.560
3	N	-0.464
4	H	0.225
5	H	0.179
6	H	0.163
7	H	0.163

	x	y	z	Total
	-1.239	-3.431	0.000	3.647
CHELPG
AIM
ESP

	x	y	z
x	2.985	-0.134	0.000
y	-0.134	3.831	0.000
z	0.000	0.000	2.755

<r²>	57.481
(<r²>)^1/2	7.582

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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