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	hartrees
Energy at 0K	-154.290079
Energy at 298.15K	-154.292243
HF Energy	-153.736065
Nuclear repulsion energy	89.607971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3315	47.93
2	A'	3251	3112	10.29
3	A'	3174	3039	7.46
4	A'	3156	3021	3.69
5	A'	2189	2096	0.39
6	A'	1684	1612	6.88
7	A'	1457	1395	3.14
8	A'	1334	1277	1.02
9	A'	1123	1075	4.80
10	A'	888	850	2.27
11	A'	620	594	47.46
12	A'	548	525	1.07
13	A'	220	210	2.36
14	A"	993	951	27.41
15	A"	925	886	40.32
16	A"	684	655	0.00
17	A"	534	512	52.78
18	A"	280	268	2.98

Atom	x (Å)	y (Å)
C1	0.594	-0.564
C2	0.000	0.749
C3	-0.121	-1.701
C4	-0.466	1.869
H5	1.684	-0.602
H6	0.373	-2.670
H7	-1.208	-1.692
H8	-0.893	2.847

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4405	1.3441	2.6536	1.0898	2.1177	2.1268	3.7208
C2	1.4405		2.4529	1.2134	2.1581	3.4385	2.7233	2.2806
C3	1.3441	2.4529		3.5870	2.1133	1.0870	1.0873	4.6135
C4	2.6536	1.2134	3.5870		3.2748	4.6155	3.6376	1.0673
H5	1.0898	2.1581	2.1133	3.2748		2.4483	3.0906	4.3049
H6	2.1177	3.4385	1.0870	4.6155	2.4483		1.8591	5.6601
H7	2.1268	2.7233	1.0873	3.6376	3.0906	1.8591		4.5500
H8	3.7208	2.2806	4.6135	1.0673	4.3049	5.6601	4.5500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.203	C1	C3	H6	120.807
C1	C3	H7	121.666	C2	C1	C3	123.467
C2	C1	H5	116.377	C2	C4	H8	178.980
C3	C1	H5	120.157	H6	C3	H7	117.526

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

using model chemistry: QCISD/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	-0.354
2	C	0.029
3	C	-0.400
4	C	-0.266
5	H	0.240
6	H	0.231
7	H	0.237
8	H	0.283

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: QCISD/6-311G*

States and conformations

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