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	hartrees
Energy at 0K	-154.730114
Energy at 298.15K	-154.732343
Nuclear repulsion energy	89.813675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3389	66.61
2	A'	3161	3152	8.67
3	A'	3076	3067	4.20
4	A'	3053	3043	6.90
5	A'	2129	2122	0.32
6	A'	1605	1600	10.73
7	A'	1414	1409	2.12
8	A'	1292	1288	0.18
9	A'	1088	1085	3.22
10	A'	873	870	2.31
11	A'	624	622	46.00
12	A'	542	540	2.28
13	A'	217	216	2.23
14	A"	977	974	17.41
15	A"	916	913	36.02
16	A"	683	681	0.89
17	A"	591	589	46.99
18	A"	308	307	7.07

Atom	x (Å)	y (Å)
C1	0.575	-0.556
C2	0.000	0.745
C3	-0.122	-1.707
C4	-0.451	1.871
H5	1.666	-0.593
H6	0.389	-2.666
H7	-1.209	-1.717
H8	-0.859	2.856

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4223	1.3456	2.6349	1.0922	2.1187	2.1283	3.7012
C2	1.4223		2.4552	1.2130	2.1370	3.4336	2.7426	2.2793
C3	1.3456	2.4552		3.5934	2.1070	1.0869	1.0873	4.6224
C4	2.6349	1.2130	3.5934		3.2486	4.6148	3.6672	1.0663
H5	1.0922	2.1370	2.1070	3.2486		2.4355	3.0873	4.2749
H6	2.1187	3.4336	1.0869	4.6148	2.4355		1.8591	5.6619
H7	2.1283	2.7426	1.0873	3.6672	3.0873	1.8591		4.5861
H8	3.7012	2.2793	4.6224	1.0663	4.2749	5.6619	4.5861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.974	C1	C3	H6	120.785
C1	C3	H7	121.681	C2	C1	C3	124.983
C2	C1	H5	115.774	C2	C4	H8	179.268
C3	C1	H5	119.242	H6	C3	H7	117.535

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

using model chemistry: BLYP/cc-pVTZ

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	-0.057
2	C	0.063
3	C	-0.222
4	C	-0.227
5	H	0.113
6	H	0.104
7	H	0.106
8	H	0.120

	x	y	z	Total
	0.090	-0.352	0.000	0.364
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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