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	hartrees
Energy at 0K	-152.856216
Energy at 298.15K	-152.859006
Nuclear repulsion energy	90.888696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3305	69.06
2	A'	3414	3081	9.92
3	A'	3344	3019	5.94
4	A'	3328	3004	3.07
5	A'	2401	2167	0.64
6	A'	1828	1650	3.33
7	A'	1605	1449	3.22
8	A'	1468	1325	1.57
9	A'	1238	1117	7.92
10	A'	929	838	7.22
11	A'	907	819	50.93
12	A'	634	572	9.77
13	A'	261	236	4.72
14	A"	1158	1045	2.91
15	A"	1122	1013	86.26
16	A"	908	819	62.21
17	A"	792	715	0.15
18	A"	377	341	16.45

Atom	x (Å)	y (Å)
C1	0.592	-0.558
C2	0.000	0.746
C3	-0.110	-1.676
C4	-0.475	1.837
H5	1.665	-0.585
H6	0.372	-2.634
H7	-1.182	-1.671
H8	-0.897	2.799

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4318	1.3204	2.6217	1.0741	2.0875	2.0946	3.6723
C2	1.4318		2.4246	1.1900	2.1320	3.4002	2.6909	2.2406
C3	1.3204	2.4246		3.5322	2.0842	1.0724	1.0722	4.5440
C4	2.6217	1.1900	3.5322		3.2322	4.5506	3.5791	1.0506
H5	1.0741	2.1320	2.0842	3.2322		2.4227	3.0480	4.2447
H6	2.0875	3.4002	1.0724	4.5506	2.4227		1.8287	5.5793
H7	2.0946	2.6909	1.0722	3.5791	3.0480	1.8287		4.4796
H8	3.6723	2.2406	4.5440	1.0506	4.2447	5.5793	4.4796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.092	C1	C3	H6	121.134
C1	C3	H7	121.850	C2	C1	C3	123.472
C2	C1	H5	115.861	C2	C4	H8	179.821
C3	C1	H5	120.667	H6	C3	H7	117.015

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

using model chemistry: HF/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	-0.187
2	C	-0.099
3	C	-0.383
4	C	-0.393
5	H	0.261
6	H	0.225
7	H	0.235
8	H	0.340

	x	y	z	Total
	0.027	-0.501	0.000	0.502
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/3-21G*

States and conformations

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