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	hartrees
Energy at 0K	-1034.671591
Energy at 298.15K	-1034.672742
HF Energy	-1033.748107
Nuclear repulsion energy	216.408829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3086	3046
2	A'	2295	2265
3	A'	1486	1466
4	A'	1302	1285
5	A'	1119	1104
6	A'	743	733
7	A'	627	618
8	A'	439	433
9	A'	296	292
10	A'	92	91
11	A"	3143	3102
12	A"	1208	1193
13	A"	921	909
14	A"	372	367
15	A"	177	175

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	0.217	0.000
C2	0.000	0.521	0.000
C3	-1.409	0.895	0.000
Cl4	2.759	-0.201	0.000
Cl5	-2.480	-0.549	0.000
H6	-1.658	1.473	0.889
H7	-1.658	1.473	-0.889

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2096	2.6669	1.6420	3.7297	3.2198	3.2198
C2	1.2096		1.4574	2.8516	2.7005	2.1081	2.1081
C3	2.6669	1.4574		4.3089	1.7971	1.0893	1.0893
Cl4	1.6420	2.8516	4.3089		5.2498	4.8058	4.8058
Cl5	3.7297	2.7005	1.7971	5.2498		2.3562	2.3562
H6	3.2198	2.1081	1.0893	4.8058	2.3562		1.7779
H7	3.2198	2.1081	1.0893	4.8058	2.3562	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.711	C2	C1	Cl4	179.825
C2	C3	Cl5	111.726	C2	C3	H6	110.918
C2	C3	H7	110.918	Cl5	C3	H6	106.860
Cl5	C3	H7	106.860	H6	C3	H7	109.387

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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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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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All results from a given calculation for CH2ClCCCl (1,3-dichloropropyne)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂ClCCCl (1,3-dichloropropyne)