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	hartrees
Energy at 0K	-153.211540
Energy at 298.15K	-153.213678
HF Energy	-152.851910
Nuclear repulsion energy	89.284438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3325	44.43
2	A'	3274	3125	9.68
3	A'	3192	3047	4.87
4	A'	3180	3035	3.06
5	A'	2126	2030	3.05
6	A'	1659	1584	6.09
7	A'	1515	1446	0.92
8	A'	1381	1318	0.52
9	A'	1160	1107	5.44
10	A'	868	829	2.67
11	A'	648	619	48.41
12	A'	567	541	1.84
13	A'	214	204	2.37
14	A"	1031	984	25.69
15	A"	953	910	47.21
16	A"	698	666	0.04
17	A"	549	524	56.83
18	A"	219	209	1.25

Atom	x (Å)	y (Å)
C1	0.606	-0.558
C2	0.000	0.752
C3	-0.099	-1.708
C4	-0.501	1.870
H5	1.693	-0.590
H6	0.401	-2.671
H7	-1.185	-1.713
H8	-0.944	2.838

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4436	1.3481	2.6688	1.0882	2.1219	2.1308	3.7333
C2	1.4436		2.4615	1.2252	2.1606	3.4460	2.7352	2.2897
C3	1.3481	2.4615		3.6002	2.1125	1.0853	1.0859	4.6235
C4	2.6688	1.2252	3.6002		3.2964	4.6294	3.6481	1.0645
H5	1.0882	2.1606	2.1125	3.2964		2.4492	3.0899	4.3250
H6	2.1219	3.4460	1.0853	4.6294	2.4492		1.8529	5.6705
H7	2.1308	2.7352	1.0859	3.6481	3.0899	1.8529		4.5577
H8	3.7333	2.2897	4.6235	1.0645	4.3250	5.6705	4.5577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.320	C1	C3	H6	121.010
C1	C3	H7	121.821	C2	C1	C3	123.668
C2	C1	H5	116.459	C2	C4	H8	179.536
C3	C1	H5	119.873	H6	C3	H7	117.170

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

using model chemistry: MP2/3-21G

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	-0.205
2	C	-0.024
3	C	-0.331
4	C	-0.329
5	H	0.220
6	H	0.192
7	H	0.197
8	H	0.281

<r²>	85.586
(<r²>)^1/2	9.251

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

using model chemistry: MP2/3-21G

States and conformations

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