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	hartrees
Energy at 0K	-153.816567
Energy at 298.15K	-153.818831
Nuclear repulsion energy	89.443053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3400	52.47
2	A'	3175	3158	10.83
3	A'	3091	3074	3.28
4	A'	3064	3047	7.62
5	A'	2151	2140	0.57
6	A'	1612	1603	5.88
7	A'	1457	1449	1.61
8	A'	1328	1321	0.30
9	A'	1117	1111	5.19
10	A'	868	863	2.14
11	A'	662	658	47.77
12	A'	550	547	1.66
13	A'	214	212	2.35
14	A"	985	980	21.33
15	A"	920	915	44.83
16	A"	686	682	2.03
17	A"	625	622	51.20
18	A"	308	306	6.43

Atom	x (Å)	y (Å)
C1	0.586	-0.556
C2	0.000	0.747
C3	-0.118	-1.711
C4	-0.464	1.875
H5	1.682	-0.591
H6	0.388	-2.678
H7	-1.209	-1.716
H8	-0.885	2.856

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4288	1.3519	2.6481	1.0962	2.1310	2.1369	3.7160
C2	1.4288		2.4602	1.2196	2.1486	3.4467	2.7434	2.2875
C3	1.3519	2.4602		3.6018	2.1194	1.0914	1.0913	4.6307
C4	2.6481	1.2196	3.6018		3.2684	4.6316	3.6668	1.0679
H5	1.0962	2.1486	2.1194	3.2684		2.4560	3.1019	4.2974
H6	2.1310	3.4467	1.0914	4.6316	2.4560		1.8639	5.6786
H7	2.1369	2.7434	1.0913	3.6668	3.1019	1.8639		4.5835
H8	3.7160	2.2875	4.6307	1.0679	4.2974	5.6786	4.5835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.166	C1	C3	H6	121.060
C1	C3	H7	121.645	C2	C1	C3	124.419
C2	C1	H5	116.008	C2	C4	H8	179.184
C3	C1	H5	119.573	H6	C3	H7	117.295

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

using model chemistry: BLYP/3-21G

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	-0.258
2	C	0.116
3	C	-0.312
4	C	-0.327
5	H	0.199
6	H	0.180
7	H	0.185
8	H	0.216

	x	y	z	Total
	0.041	-0.334	0.000	0.336
CHELPG
AIM
ESP

<r²>	85.090
(<r²>)^1/2	9.224

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

using model chemistry: BLYP/3-21G

States and conformations

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