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	hartrees
Energy at 0K	-154.800678
Energy at 298.15K	-154.803014
HF Energy	-154.800678
Nuclear repulsion energy	90.258137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3467	3358	66.62
2	A'	3236	3133	7.30
3	A'	3147	3047	4.37
4	A'	3135	3036	5.32
5	A'	2190	2121	0.49
6	A'	1662	1609	9.52
7	A'	1451	1405	2.45
8	A'	1323	1281	0.41
9	A'	1110	1075	3.74
10	A'	892	864	2.25
11	A'	666	645	46.51
12	A'	550	532	3.35
13	A'	221	214	2.55
14	A"	1012	980	19.00
15	A"	956	926	37.19
16	A"	705	683	0.31
17	A"	637	617	48.53
18	A"	317	307	8.33

Atom	x (Å)	y (Å)
C1	0.584	-0.557
C2	0.000	0.743
C3	-0.118	-1.693
C4	-0.461	1.857
H5	1.669	-0.584
H6	0.381	-2.654
H7	-1.201	-1.695
H8	-0.879	2.834

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4247	1.3359	2.6298	1.0857	2.1074	2.1168	3.6926
C2	1.4247		2.4389	1.2054	2.1324	3.4183	2.7172	2.2682
C3	1.3359	2.4389		3.5663	2.1037	1.0829	1.0828	4.5904
C4	2.6298	1.2054	3.5663		3.2395	4.5887	3.6275	1.0629
H5	1.0857	2.1324	2.1037	3.2395		2.4386	3.0777	4.2633
H6	2.1074	3.4183	1.0829	4.5887	2.4386		1.8501	5.6307
H7	2.1168	2.7172	1.0828	3.6275	3.0777	1.8501		4.5397
H8	3.6926	2.2682	4.5904	1.0629	4.2633	5.6307	4.5397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.281	C1	C3	H6	120.856
C1	C3	H7	121.784	C2	C1	C3	124.094
C2	C1	H5	115.638	C2	C4	H8	179.305
C3	C1	H5	120.269	H6	C3	H7	117.360

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)

using model chemistry: TPSSh/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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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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Number	Element	Mulliken
1	C	-0.101
2	C	0.043
3	C	-0.195
4	C	-0.177
5	H	0.118
6	H	0.102
7	H	0.102
8	H	0.108

	x	y	z	Total
	0.072	-0.399	0.000	0.406
CHELPG
AIM
ESP

	x	y	z
x	5.505	-0.726	0.000
y	-0.726	11.332	0.000
z	0.000	0.000	3.709

<r²>	83.955
(<r²>)^1/2	9.163

All results from a given calculation for C2H3CCH (1-Buten-3-yne)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₃CCH (1-Buten-3-yne)