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	hartrees
Energy at 0K	-153.727007
Energy at 298.15K	-153.729618
Nuclear repulsion energy	90.342868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3307	79.32
2	A'	3405	3101	7.34
3	A'	3338	3039	5.24
4	A'	3308	3013	3.35
5	A'	2377	2165	2.86
6	A'	1815	1652	8.89
7	A'	1545	1407	4.82
8	A'	1414	1288	2.01
9	A'	1183	1077	4.48
10	A'	931	848	3.94
11	A'	780	710	48.33
12	A'	593	540	8.86
13	A'	244	222	3.92
14	A"	1098	1000	0.61
15	A"	1083	986	67.27
16	A"	764	696	6.45
17	A"	748	681	49.13
18	A"	342	311	13.65

Atom	x (Å)	y (Å)
C1	0.585	-0.568
C2	0.000	0.750
C3	-0.125	-1.688
C4	-0.453	1.856
H5	1.666	-0.606
H6	0.366	-2.651
H7	-1.205	-1.676
H8	-0.865	2.834

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4419	1.3267	2.6365	1.0814	2.0943	2.1058	3.6978
C2	1.4419		2.4417	1.1948	2.1477	3.4203	2.7094	2.2561
C3	1.3267	2.4417		3.5591	2.0927	1.0802	1.0803	4.5824
C4	2.6365	1.1948	3.5591		3.2478	4.5800	3.6111	1.0613
H5	1.0814	2.1477	2.0927	3.2478		2.4231	3.0643	4.2702
H6	2.0943	3.4203	1.0802	4.5800	2.4231		1.8487	5.6209
H7	2.1058	2.7094	1.0803	3.6111	3.0643	1.8487		4.5231
H8	3.6978	2.2561	4.5824	1.0613	4.2702	5.6209	4.5231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.364	C1	C3	H6	120.599
C1	C3	H7	121.730	C2	C1	C3	123.699
C2	C1	H5	115.942	C2	C4	H8	179.492
C3	C1	H5	120.360	H6	C3	H7	117.671

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	0.641
2	C	-0.400
3	C	0.506
4	C	0.681
5	H	-0.412
6	H	-0.264
7	H	-0.286
8	H	-0.467

	x	y	z	Total
	0.038	-0.546	0.000	0.547
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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