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	hartrees
Energy at 0K	-154.681975
Energy at 298.15K	-154.684317
Nuclear repulsion energy	89.927099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3351	74.55
2	A'	3274	3144	5.70
3	A'	3179	3052	3.53
4	A'	3170	3044	3.93
5	A'	2213	2125	1.11
6	A'	1681	1614	11.33
7	A'	1442	1384	2.92
8	A'	1317	1265	0.42
9	A'	1110	1066	5.40
10	A'	899	863	1.94
11	A'	655	628	60.74
12	A'	556	534	3.88
13	A'	227	218	3.24
14	A"	1005	964	20.98
15	A"	952	914	50.83
16	A"	710	681	3.65
17	A"	628	603	63.71
18	A"	335	322	10.99

Atom	x (Å)	y (Å)
C1	0.582	-0.556
C2	0.000	0.742
C3	-0.118	-1.700
C4	-0.460	1.865
H5	1.671	-0.591
H6	0.389	-2.660
H7	-1.204	-1.704
H8	-0.878	2.847

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4228	1.3418	2.6359	1.0895	2.1129	2.1231	3.7028
C2	1.4228		2.4456	1.2135	2.1376	3.4245	2.7264	2.2803
C3	1.3418	2.4456		3.5821	2.1053	1.0854	1.0857	4.6102
C4	2.6359	1.2135	3.5821		3.2517	4.6043	3.6459	1.0669
H5	1.0895	2.1376	2.1053	3.2517		2.4341	3.0828	4.2797
H6	2.1129	3.4245	1.0854	4.6043	2.4341		1.8578	5.6507
H7	2.1231	2.7264	1.0857	3.6459	3.0828	1.8578		4.5622
H8	3.7028	2.2803	4.6102	1.0669	4.2797	5.6507	4.5622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.120	C1	C3	H6	120.678
C1	C3	H7	121.642	C2	C1	C3	124.390
C2	C1	H5	115.986	C2	C4	H8	179.175
C3	C1	H5	119.625	H6	C3	H7	117.680

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

using model chemistry: B3PW91/6-31+G**

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	-0.113
2	C	0.005
3	C	-0.398
4	C	-0.240
5	H	0.180
6	H	0.163
7	H	0.169
8	H	0.234

	x	y	z	Total
	0.060	-0.413	0.000	0.417
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: B3PW91/6-31+G**

States and conformations

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