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	hartrees
Energy at 0K	-153.189221
Energy at 298.15K	-153.191649
Nuclear repulsion energy	89.915207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3284	47.83
2	A'	3301	3072	10.54
3	A'	3230	3006	4.89
4	A'	3215	2992	3.08
5	A'	2278	2120	0.90
6	A'	1733	1613	4.81
7	A'	1541	1434	1.79
8	A'	1406	1308	0.85
9	A'	1182	1099	6.04
10	A'	889	827	3.08
11	A'	745	694	46.42
12	A'	591	550	6.24
13	A'	234	218	3.26
14	A"	1055	982	17.27
15	A"	1010	940	57.53
16	A"	722	672	0.75
17	A"	679	631	54.76
18	A"	296	275	6.71

Atom	x (Å)	y (Å)
C1	0.598	-0.562
C2	0.000	0.752
C3	-0.109	-1.694
C4	-0.482	1.858
H5	1.683	-0.592
H6	0.379	-2.661
H7	-1.192	-1.694
H8	-0.913	2.828

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4430	1.3359	2.6493	1.0848	2.1107	2.1186	3.7108
C2	1.4430		2.4485	1.2064	2.1531	3.4332	2.7205	2.2679
C3	1.3359	2.4485		3.5715	2.1044	1.0825	1.0829	4.5928
C4	2.6493	1.2064	3.5715		3.2686	4.5995	3.6217	1.0615
H5	1.0848	2.1531	2.1044	3.2686		2.4458	3.0791	4.2928
H6	2.1107	3.4332	1.0825	4.5995	2.4458		1.8447	5.6382
H7	2.1186	2.7205	1.0829	3.6217	3.0791	1.8447		4.5300
H8	3.7108	2.2679	4.5928	1.0615	4.2928	5.6382	4.5300

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.039	C1	C3	H6	121.206
C1	C3	H7	121.959	C2	C1	C3	123.506
C2	C1	H5	116.088	C2	C4	H8	179.572
C3	C1	H5	120.406	H6	C3	H7	116.835

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

using model chemistry: CID/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	-0.189
2	C	-0.113
3	C	-0.382
4	C	-0.379
5	H	0.260
6	H	0.225
7	H	0.235
8	H	0.343

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CID/3-21G*

States and conformations

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