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	hartrees
Energy at 0K	-154.267915
Energy at 298.15K	-154.270041
HF Energy	-153.719599
Nuclear repulsion energy	89.719114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3316	58.69
2	A'	3351	3147	6.37
3	A'	3252	3055	6.33
4	A'	3241	3044	2.02
5	A'	2146	2015	0.85
6	A'	1685	1583	12.50
7	A'	1479	1390	1.60
8	A'	1346	1264	0.58
9	A'	1132	1064	3.67
10	A'	905	850	2.22
11	A'	621	584	60.45
12	A'	545	511	0.82
13	A'	219	206	2.65
14	A"	1011	950	29.99
15	A"	925	868	44.55
16	A"	679	637	0.14
17	A"	528	496	70.26
18	A"	251	235	2.09

Atom	x (Å)	y (Å)
C1	0.593	-0.559
C2	0.000	0.739
C3	-0.119	-1.700
C4	-0.467	1.871
H5	1.676	-0.602
H6	0.379	-2.658
H7	-1.200	-1.690
H8	-0.893	2.845

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4276	1.3454	2.6514	1.0834	2.1098	2.1198	3.7145
C2	1.4276		2.4427	1.2242	2.1461	3.4186	2.7099	2.2872
C3	1.3454	2.4427		3.5883	2.1047	1.0797	1.0802	4.6109
C4	2.6514	1.2242	3.5883		3.2719	4.6075	3.6360	1.0631
H5	1.0834	2.1461	2.1047	3.2719		2.4312	3.0746	4.2984
H6	2.1098	3.4186	1.0797	4.6075	2.4312		1.8517	5.6484
H7	2.1198	2.7099	1.0802	3.6360	3.0746	1.8517		4.5460
H8	3.7145	2.2872	4.6109	1.0631	4.2984	5.6484	4.5460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.893	C1	C3	H6	120.522
C1	C3	H7	121.453	C2	C1	C3	123.476
C2	C1	H5	116.785	C2	C4	H8	178.845
C3	C1	H5	119.740	H6	C3	H7	118.025

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

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

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	-0.202
2	C	-0.383
3	C	-0.302
4	C	0.181
5	H	0.169
6	H	0.144
7	H	0.151
8	H	0.242

<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/6-31+G**

States and conformations

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