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	hartrees
Energy at 0K	-132.828907
Energy at 298.15K
HF Energy	-132.828907
Nuclear repulsion energy	39.095754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3717	32.54
2	A'	3640	3498	5.69
3	A'	3547	3409	523.10
4	A'	3499	3363	15.31
5	A'	1770	1701	61.57
6	A'	1724	1657	34.58
7	A'	1159	1114	154.47
8	A'	475	456	109.43
9	A'	233	224	8.17
10	A'	166	159	53.99
11	A"	3640	3498	6.74
12	A"	1721	1654	22.64
13	A"	739	710	191.44
14	A"	143	137	44.12
15	A"	60i	57i	70.46

Atom	x (Å)	y (Å)	z (Å)
H1	0.018	0.555	0.000
O2	-0.038	1.535	0.000
N3	-0.038	-1.353	0.000
H4	0.884	1.816	0.000
H5	0.813	-1.907	0.000
H6	-0.574	-1.637	0.815
H7	-0.574	-1.637	-0.815

	H1	O2	N3	H4	H5	H6	H7
H1		0.9811	1.9089	1.5299	2.5880	2.4124	2.4124
O2	0.9811		2.8876	0.9638	3.5459	3.3183	3.3183
N3	1.9089	2.8876		3.3005	1.0160	1.0161	1.0161
H4	1.5299	0.9638	3.3005		3.7245	3.8359	3.8359
H5	2.5880	3.5459	1.0160	3.7245		1.6317	1.6317
H6	2.4124	3.3183	1.0161	3.8359	1.6317		1.6301
H7	2.4124	3.3183	1.0161	3.8359	1.6317	1.6301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.734	H1	N3	H5	121.417
H1	N3	H6	107.148	H1	N3	H7	107.148
O2	H1	N3	175.074	H5	N3	H6	106.826
H5	N3	H7	106.826	H6	N3	H7	106.669

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

using model chemistry: HSEh1PBE/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
	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	0.448
2	O	-0.872
3	N	-0.965
4	H	0.375
5	H	0.334
6	H	0.340
7	H	0.340

	x	y	z	Total
	1.274	-4.025	0.000	4.222
CHELPG
AIM
ESP

	x	y	z
x	2.196	0.125	0.000
y	0.125	2.600	0.000
z	0.000	0.000	1.741

<r²>	55.316
(<r²>)^1/2	7.437

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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