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	hartrees
Energy at 0K	-154.333639
Energy at 298.15K	-154.335751
HF Energy	-153.735298
Nuclear repulsion energy	89.747874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3306	54.65
2	A'	3297	3123	6.69
3	A'	3205	3035	6.51
4	A'	3192	3023	1.88
5	A'	2131	2019	2.40
6	A'	1668	1580	9.05
7	A'	1461	1384	2.99
8	A'	1335	1265	0.64
9	A'	1127	1067	4.72
10	A'	898	851	1.69
11	A'	608	575	49.48
12	A'	546	517	0.35
13	A'	217	205	2.18
14	A"	1002	949	28.74
15	A"	913	865	43.82
16	A"	685	649	0.01
17	A"	503	477	54.87
18	A"	265	251	1.40

Atom	x (Å)	y (Å)
C1	0.596	-0.557
C2	0.000	0.741
C3	-0.114	-1.698
C4	-0.475	1.865
H5	1.683	-0.597
H6	0.384	-2.661
H7	-1.199	-1.689
H8	-0.908	2.838

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4281	1.3445	2.6481	1.0877	2.1145	2.1220	3.7130
C2	1.4281		2.4418	1.2204	2.1503	3.4232	2.7095	2.2852
C3	1.3445	2.4418		3.5815	2.1076	1.0840	1.0844	4.6051
C4	2.6481	1.2204	3.5815		3.2744	4.6066	3.6270	1.0649
H5	1.0877	2.1503	2.1076	3.2744		2.4377	3.0815	4.3030
H6	2.1145	3.4232	1.0840	4.6066	2.4377		1.8575	5.6485
H7	2.1220	2.7095	1.0844	3.6270	3.0815	1.8575		4.5363
H8	3.7130	2.2852	4.6051	1.0649	4.3030	5.6485	4.5363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.240	C1	C3	H6	120.709
C1	C3	H7	121.408	C2	C1	C3	123.435
C2	C1	H5	116.818	C2	C4	H8	178.927
C3	C1	H5	119.748	H6	C3	H7	117.883

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

using model chemistry: MP2=FULL/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	-0.343
2	C	0.060
3	C	-0.405
4	C	-0.259
5	H	0.231
6	H	0.226
7	H	0.228
8	H	0.261

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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