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	hartrees
Energy at 0K	-154.563593
Energy at 298.15K	-154.565798
Nuclear repulsion energy	89.726752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3382	66.80
2	A'	3178	3150	7.07
3	A'	3086	3058	3.19
4	A'	3068	3040	6.53
5	A'	2141	2122	0.03
6	A'	1617	1602	9.44
7	A'	1393	1381	3.16
8	A'	1275	1263	0.25
9	A'	1078	1068	4.47
10	A'	880	872	1.44
11	A'	630	624	46.16
12	A'	536	531	1.77
13	A'	213	211	2.34
14	A"	970	961	20.74
15	A"	902	894	40.05
16	A"	680	674	0.65
17	A"	594	589	45.65
18	A"	303	300	7.57

Atom	x (Å)	y (Å)
C1	0.579	-0.554
C2	0.000	0.742
C3	-0.119	-1.706
C4	-0.458	1.870
H5	1.675	-0.588
H6	0.393	-2.669
H7	-1.210	-1.711
H8	-0.874	2.855

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4195	1.3471	2.6359	1.0963	2.1237	2.1311	3.7061
C2	1.4195		2.4508	1.2168	2.1391	3.4340	2.7351	2.2870
C3	1.3471	2.4508		3.5914	2.1136	1.0911	1.0915	4.6234
C4	2.6359	1.2168	3.5914		3.2542	4.6180	3.6584	1.0702
H5	1.0963	2.1391	2.1136	3.2542		2.4442	3.0961	4.2846
H6	2.1237	3.4340	1.0911	4.6180	2.4442		1.8684	5.6683
H7	2.1311	2.7351	1.0915	3.6584	3.0961	1.8684		4.5783
H8	3.7061	2.2870	4.6234	1.0702	4.2846	5.6683	4.5783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.007	C1	C3	H6	120.787
C1	C3	H7	121.467	C2	C1	C3	124.692
C2	C1	H5	115.891	C2	C4	H8	179.192
C3	C1	H5	119.417	H6	C3	H7	117.746

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

using model chemistry: PBEPBE/6-311G**

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	-0.202
2	C	0.052
3	C	-0.185
4	C	-0.153
5	H	0.131
6	H	0.124
7	H	0.125
8	H	0.107

	x	y	z	Total
	0.084	-0.345	0.000	0.355
CHELPG
AIM
ESP

	x	y	z
x	5.110	-0.854	0.000
y	-0.854	11.297	0.000
z	0.000	0.000	2.976

<r²>	84.757
(<r²>)^1/2	9.206

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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