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	hartrees
Energy at 0K	-153.727301
Energy at 298.15K	-153.729966
Nuclear repulsion energy	90.896866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3304	69.35
2	A'	3396	3075	9.68
3	A'	3327	3013	7.57
4	A'	3305	2993	4.18
5	A'	2401	2175	0.41
6	A'	1832	1659	4.12
7	A'	1558	1411	3.74
8	A'	1426	1291	2.21
9	A'	1190	1077	4.61
10	A'	930	842	3.65
11	A'	806	730	42.42
12	A'	605	548	7.14
13	A'	251	227	2.60
14	A"	1120	1014	7.99
15	A"	1093	990	45.20
16	A"	785	711	44.65
17	A"	776	703	3.12
18	A"	361	327	8.43

Atom	x (Å)	y (Å)
C1	0.582	-0.564
C2	0.000	0.749
C3	-0.121	-1.679
C4	-0.454	1.842
H5	1.658	-0.600
H6	0.363	-2.638
H7	-1.196	-1.669
H8	-0.865	2.813

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4361	1.3183	2.6197	1.0764	2.0856	2.0938	3.6740
C2	1.4361		2.4305	1.1838	2.1377	3.4062	2.6974	2.2381
C3	1.3183	2.4305		3.5364	2.0808	1.0748	1.0748	4.5527
C4	2.6197	1.1838	3.5364		3.2291	4.5540	3.5884	1.0543
H5	1.0764	2.1377	2.0808	3.2291		2.4142	3.0478	4.2448
H6	2.0856	3.4062	1.0748	4.5540	2.4142		1.8361	5.5876
H7	2.0938	2.6974	1.0748	3.5884	3.0478	1.8361		4.4939
H8	3.6740	2.2381	4.5527	1.0543	4.2448	5.5876	4.4939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.641	C1	C3	H6	120.927
C1	C3	H7	121.743	C2	C1	C3	123.812
C2	C1	H5	115.863	C2	C4	H8	179.611
C3	C1	H5	120.325	H6	C3	H7	117.330

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

using model chemistry: HF/6-31G(2df,p)

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	-0.126
2	C	0.139
3	C	-0.337
4	C	-0.417
5	H	0.166
6	H	0.160
7	H	0.166
8	H	0.249

	x	y	z	Total
	0.053	-0.477	0.000	0.480
CHELPG
AIM
ESP

	x	y	z
x	4.758	-0.447	0.000
y	-0.447	9.876	0.000
z	0.000	0.000	2.839

<r²>	82.833
(<r²>)^1/2	9.101

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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