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	hartrees
Energy at 0K	-154.008018
Energy at 298.15K	-154.010225
HF Energy	-153.659564
Nuclear repulsion energy	88.028347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3345	36.34
2	A'	3270	3150	22.87
3	A'	3173	3056	13.45
4	A'	3151	3035	8.10
5	A'	2072	1995	1.62
6	A'	1625	1565	14.18
7	A'	1469	1415	1.67
8	A'	1337	1288	0.47
9	A'	1119	1077	7.00
10	A'	867	835	2.04
11	A'	668	643	62.54
12	A'	536	517	2.29
13	A'	207	199	2.89
14	A"	1003	966	46.08
15	A"	888	856	45.23
16	A"	694	669	2.00
17	A"	618	596	69.52
18	A"	293	282	8.52

Atom	x (Å)	y (Å)
C1	0.601	-0.569
C2	0.000	0.759
C3	-0.116	-1.740
C4	-0.481	1.911
H5	1.696	-0.611
H6	0.393	-2.707
H7	-1.210	-1.742
H8	-0.902	2.896

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4574	1.3729	2.7057	1.0963	2.1479	2.1573	3.7771
C2	1.4574		2.5011	1.2486	2.1803	3.4878	2.7779	2.3200
C3	1.3729	2.5011		3.6689	2.1355	1.0932	1.0933	4.7020
C4	2.7057	1.2486	3.6689		3.3318	4.6999	3.7250	1.0714
H5	1.0963	2.1803	2.1355	3.3318		2.4680	3.1184	4.3648
H6	2.1479	3.4878	1.0932	4.6999	2.4680		1.8710	5.7508
H7	2.1573	2.7779	1.0933	3.7250	3.1184	1.8710		4.6483
H8	3.7771	2.3200	4.7020	1.0714	4.3648	5.7508	4.6483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.303	C1	C3	H6	120.716
C1	C3	H7	121.613	C2	C1	C3	124.157
C2	C1	H5	116.541	C2	C4	H8	179.500
C3	C1	H5	119.303	H6	C3	H7	117.671

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

using model chemistry: MP2/LANL2DZ

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	-0.141
2	C	0.097
3	C	-0.412
4	C	-0.358
5	H	0.191
6	H	0.184
7	H	0.192
8	H	0.248

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/LANL2DZ

States and conformations

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