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	hartrees
Energy at 0K	-154.733801
Energy at 298.15K	-154.736104
Nuclear repulsion energy	89.950911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3357	61.66
2	A'	3265	3135	9.99
3	A'	3179	3053	4.31
4	A'	3160	3034	9.10
5	A'	2224	2135	0.18
6	A'	1691	1624	6.73
7	A'	1463	1405	1.74
8	A'	1336	1283	0.68
9	A'	1122	1078	4.90
10	A'	899	864	2.20
11	A'	631	606	47.02
12	A'	559	537	1.34
13	A'	230	220	1.58
14	A"	1014	973	17.17
15	A"	945	907	35.91
16	A"	715	686	1.58
17	A"	588	564	49.72
18	A"	340	326	3.85

Atom	x (Å)	y (Å)
C1	0.581	-0.556
C2	0.000	0.744
C3	-0.119	-1.700
C4	-0.458	1.865
H5	1.670	-0.594
H6	0.385	-2.662
H7	-1.205	-1.705
H8	-0.877	2.845

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4246	1.3411	2.6349	1.0898	2.1144	2.1237	3.7011
C2	1.4246		2.4472	1.2107	2.1406	3.4275	2.7297	2.2768
C3	1.3411	2.4472		3.5812	2.1036	1.0856	1.0858	4.6080
C4	2.6349	1.2107	3.5812		3.2523	4.6044	3.6476	1.0662
H5	1.0898	2.1406	2.1036	3.2523		2.4344	3.0824	4.2804
H6	2.1144	3.4275	1.0856	4.6044	2.4344		1.8553	5.6496
H7	2.1237	2.7297	1.0858	3.6476	3.0824	1.8553		4.5621
H8	3.7011	2.2768	4.6080	1.0662	4.2804	5.6496	4.5621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.127	C1	C3	H6	120.858
C1	C3	H7	121.752	C2	C1	C3	124.435
C2	C1	H5	116.080	C2	C4	H8	179.019
C3	C1	H5	119.485	H6	C3	H7	117.390

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

using model chemistry: B3LYP/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	-0.198
2	C	0.314
3	C	-0.303
4	C	-0.481
5	H	0.162
6	H	0.152
7	H	0.159
8	H	0.195

	x	y	z	Total
	0.054	-0.329	0.000	0.333
CHELPG
AIM
ESP

<r²>	84.129
(<r²>)^1/2	9.172

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

using model chemistry: B3LYP/6-31G*

States and conformations

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