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	hartrees
Energy at 0K	-1035.560052
Energy at 298.15K	-1035.561237
HF Energy	-1035.279726
Nuclear repulsion energy	239.924130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3487	3345	66.73
2	A'	3160	3032	0.76
3	A'	2193	2104	16.37
4	A'	1285	1233	29.49
5	A'	1011	970	51.71
6	A'	712	683	43.42
7	A'	678	651	19.73
8	A'	460	442	5.67
9	A'	269	258	0.24
10	A'	210	202	2.88
11	A"	1227	1177	17.69
12	A"	744	714	180.93
13	A"	685	657	14.90
14	A"	464	445	0.01
15	A"	153	146	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.654	1.987	0.000
C2	-0.735	1.210	0.000
C3	0.387	0.303	0.000
Cl4	0.387	-0.720	1.477
Cl5	0.387	-0.720	-1.477
H6	-2.469	2.666	0.000
H7	1.332	0.830	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2037	2.6464	3.6986	3.6986	1.0605	3.2030
C2	1.2037		1.4428	2.6772	2.6772	2.2642	2.1022
C3	2.6464	1.4428		1.7971	1.7971	3.7069	1.0825
Cl4	3.6986	2.6772	1.7971		2.9545	4.6697	2.3410
Cl5	3.6986	2.6772	1.7971	2.9545		4.6697	2.3410
H6	1.0605	2.2642	3.7069	4.6697	4.6697		4.2217
H7	3.2030	2.1022	1.0825	2.3410	2.3410	4.2217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.713	C2	C1	H6	179.542
C2	C3	Cl4	110.972	C2	C3	Cl5	110.972
C2	C3	H7	111.914	Cl4	C3	Cl5	110.578
Cl4	C3	H7	106.100	Cl5	C3	H7	106.100

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)

using model chemistry: B2PLYP/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	C	-0.159
2	C	0.057
3	C	-0.086
4	Cl	-0.083
5	Cl	-0.083
6	H	0.175
7	H	0.179

	x	y	z	Total
	-0.231	1.800	0.000	1.815
CHELPG
AIM
ESP

	x	y	z
x	7.580	-2.499	0.000
y	-2.499	8.548	0.000
z	0.000	0.000	8.474

<r²>	191.807
(<r²>)^1/2	13.849

All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)