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	hartrees
Energy at 0K	-154.016111
Energy at 298.15K	-154.017869
HF Energy	-153.649895
Nuclear repulsion energy	88.769897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3307	40.28
2	A'	3275	3112	16.63
3	A'	3186	3027	8.31
4	A'	3173	3015	7.16
5	A'	2111	2005	3.47
6	A'	1664	1581	8.04
7	A'	1498	1423	0.79
8	A'	1370	1302	0.49
9	A'	1148	1091	4.76
10	A'	884	840	2.44
11	A'	612	581	59.29
12	A'	549	522	0.23
13	A'	216	205	1.72
14	A"	1020	970	26.69
15	A"	930	884	46.90
16	A"	689	655	0.41
17	A"	471	447	64.27
18	A"	53	50	1.57

Atom	x (Å)	y (Å)
C1	0.597	-0.563
C2	0.000	0.754
C3	-0.107	-1.723
C4	-0.486	1.891
H5	1.688	-0.602
H6	0.401	-2.686
H7	-1.197	-1.736
H8	-0.920	2.868

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4462	1.3572	2.6819	1.0919	2.1317	2.1433	3.7516
C2	1.4462		2.4794	1.2359	2.1655	3.4630	2.7626	2.3055
C3	1.3572	2.4794		3.6334	2.1169	1.0883	1.0895	4.6625
C4	2.6819	1.2359	3.6334		3.3074	4.6612	3.6955	1.0697
H5	1.0919	2.1655	2.1169	3.3074		2.4496	3.1000	4.3410
H6	2.1317	3.4630	1.0883	4.6612	2.4496		1.8583	5.7086
H7	2.1433	2.7626	1.0895	3.6955	3.1000	1.8583		4.6123
H8	3.7516	2.3055	4.6625	1.0697	4.3410	5.7086	4.6123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.739	C1	C3	H6	120.916
C1	C3	H7	121.946	C2	C1	C3	124.335
C2	C1	H5	116.432	C2	C4	H8	179.176
C3	C1	H5	119.233	H6	C3	H7	117.138

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

using model chemistry: MP2=FULL/6-31G

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	-0.039
2	C	-0.060
3	C	-0.266
4	C	-0.379
5	H	0.172
6	H	0.140
7	H	0.150
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: MP2=FULL/6-31G

States and conformations

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