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	hartrees
Energy at 0K	-154.533029
Energy at 298.15K	-154.535184
Nuclear repulsion energy	89.725141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3437	3402	68.11
2	A'	3194	3161	5.34
3	A'	3099	3068	2.01
4	A'	3076	3044	6.50
5	A'	2156	2134	0.15
6	A'	1620	1604	7.57
7	A'	1397	1382	2.38
8	A'	1277	1263	0.35
9	A'	1077	1066	3.72
10	A'	881	872	1.39
11	A'	590	584	44.33
12	A'	530	524	0.58
13	A'	213	211	1.42
14	A"	978	968	14.91
15	A"	901	892	29.37
16	A"	690	683	0.39
17	A"	547	542	43.95
18	A"	312	308	3.73

Atom	x (Å)	y (Å)
C1	0.576	-0.553
C2	0.000	0.742
C3	-0.120	-1.707
C4	-0.453	1.871
H5	1.673	-0.589
H6	0.393	-2.670
H7	-1.212	-1.715
H8	-0.868	2.858

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4175	1.3475	2.6345	1.0971	2.1250	2.1328	3.7045
C2	1.4175		2.4513	1.2175	2.1377	3.4345	2.7395	2.2874
C3	1.3475	2.4513		3.5937	2.1129	1.0917	1.0920	4.6255
C4	2.6345	1.2175	3.5937		3.2522	4.6200	3.6659	1.0700
H5	1.0971	2.1377	2.1129	3.2522		2.4433	3.0970	4.2825
H6	2.1250	3.4345	1.0917	4.6200	2.4433		1.8678	5.6702
H7	2.1328	2.7395	1.0920	3.6659	3.0970	1.8678		4.5859
H8	3.7045	2.2874	4.6255	1.0700	4.2825	5.6702	4.5859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.873	C1	C3	H6	120.833
C1	C3	H7	121.573	C2	C1	C3	124.872
C2	C1	H5	115.869	C2	C4	H8	179.070
C3	C1	H5	119.259	H6	C3	H7	117.594

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

using model chemistry: PBEPBE/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	-0.145
2	C	0.318
3	C	-0.310
4	C	-0.450
5	H	0.126
6	H	0.132
7	H	0.130
8	H	0.198

	x	y	z	Total
	0.068	-0.291	0.000	0.299
CHELPG
AIM
ESP

	x	y	z
x	5.000	-0.860	0.000
y	-0.860	10.923	0.000
z	0.000	0.000	2.879

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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