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	hartrees
Energy at 0K	-24.632843
Energy at 298.15K	-24.635051
HF Energy	-24.159157
Nuclear repulsion energy	45.178278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3312	54.28
2	A'	3309	3142	12.75
3	A'	3219	3056	11.27
4	A'	3196	3034	4.01
5	A'	2107	2001	1.93
6	A'	1666	1582	10.90
7	A'	1451	1378	1.58
8	A'	1320	1254	1.17
9	A'	1110	1053	5.43
10	A'	889	844	1.57
11	A'	653	620	71.35
12	A'	515	489	0.41
13	A'	188	179	2.32
14	A"	1014	963	47.04
15	A"	896	851	49.72
16	A"	708	672	0.22
17	A"	618	586	87.09
18	A"	329	312	5.62

Atom	x (Å)	y (Å)
C1	0.612	-0.537
C2	0.000	0.781
C3	-0.127	-1.696
C4	-0.474	1.951
H5	1.707	-0.583
H6	0.374	-2.670
H7	-1.221	-1.672
H8	-0.906	2.934

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4531	1.3741	2.7147	1.0963	2.1461	2.1553	3.7886
C2	1.4531		2.4797	1.2624	2.1847	3.4712	2.7395	2.3361
C3	1.3741	2.4797		3.6631	2.1458	1.0959	1.0938	4.6948
C4	2.7147	1.2624	3.6631		3.3427	4.6983	3.6990	1.0740
H5	1.0963	2.1847	2.1458	3.3427		2.4771	3.1240	4.3811
H6	2.1461	3.4712	1.0959	4.6983	2.4771		1.8815	5.7486
H7	2.1553	2.7395	1.0938	3.6990	3.1240	1.8815		4.6166
H8	3.7886	2.3361	4.6948	1.0740	4.3811	5.7486	4.6166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.129	C1	C3	H6	120.245
C1	C3	H7	121.282	C2	C1	C3	122.563
C2	C1	H5	117.262	C2	C4	H8	178.288
C3	C1	H5	120.175	H6	C3	H7	118.473

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

using model chemistry: MP2/CEP-31G*

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	0.306
2	C	-0.747
3	C	-0.494
4	C	-0.183
5	H	0.283
6	H	0.185
7	H	0.255
8	H	0.395

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/CEP-31G*

States and conformations

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