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	hartrees
Energy at 0K	-153.767421
Energy at 298.15K	-153.770088
HF Energy	-153.767421
Nuclear repulsion energy	90.942585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3271	76.17
2	A'	3384	3061	7.22
3	A'	3319	3002	4.89
4	A'	3295	2981	3.55
5	A'	2374	2148	2.93
6	A'	1813	1640	8.94
7	A'	1558	1410	4.35
8	A'	1426	1290	1.83
9	A'	1192	1079	4.15
10	A'	929	840	3.95
11	A'	818	740	44.93
12	A'	604	546	10.53
13	A'	252	228	4.03
14	A"	1115	1009	1.41
15	A"	1091	987	65.22
16	A"	803	727	51.97
17	A"	770	697	0.53
18	A"	358	324	15.08

Atom	x (Å)	y (Å)
C1	0.581	-0.565
C2	0.000	0.749
C3	-0.125	-1.678
C4	-0.450	1.843
H5	1.654	-0.603
H6	0.362	-2.634
H7	-1.197	-1.667
H8	-0.857	2.815

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4361	1.3182	2.6190	1.0741	2.0811	2.0921	3.6728
C2	1.4361		2.4300	1.1832	2.1362	3.4022	2.6958	2.2370
C3	1.3182	2.4300		3.5361	2.0788	1.0727	1.0729	4.5525
C4	2.6190	1.1832	3.5361		3.2264	4.5501	3.5882	1.0538
H5	1.0741	2.1362	2.0788	3.2264		2.4079	3.0438	4.2411
H6	2.0811	3.4022	1.0727	4.5501	2.4079		1.8351	5.5839
H7	2.0921	2.6958	1.0729	3.5882	3.0438	1.8351		4.4947
H8	3.6728	2.2370	4.5525	1.0538	4.2411	5.5839	4.4947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.496	C1	C3	H6	120.674
C1	C3	H7	121.746	C2	C1	C3	123.777
C2	C1	H5	115.891	C2	C4	H8	179.656
C3	C1	H5	120.332	H6	C3	H7	117.579

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

using model chemistry: HF/daug-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	0.282
2	C	3.156
3	C	-2.193
4	C	-3.130
5	H	0.209
6	H	0.849
7	H	0.385
8	H	0.444

	x	y	z	Total
	0.036	-0.531	0.000	0.532
CHELPG
AIM
ESP

	x	y	z
x	5.958	-0.297	0.000
y	-0.297	10.890	0.000
z	0.000	0.000	4.930

<r²>	83.237
(<r²>)^1/2	9.123

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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