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	hartrees
Energy at 0K	-154.797948
Energy at 298.15K	-154.800318
Nuclear repulsion energy	90.383609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3355	70.00
2	A'	3238	3130	6.31
3	A'	3150	3045	3.35
4	A'	3138	3034	4.90
5	A'	2205	2131	0.39
6	A'	1669	1613	9.47
7	A'	1449	1401	3.06
8	A'	1326	1281	0.45
9	A'	1115	1078	3.70
10	A'	893	863	2.24
11	A'	676	653	44.38
12	A'	560	541	4.96
13	A'	226	219	2.66
14	A"	1014	980	15.24
15	A"	963	931	42.42
16	A"	707	683	1.87
17	A"	650	628	47.23
18	A"	321	310	8.91

Atom	x (Å)	y (Å)
C1	0.576	-0.556
C2	0.000	0.743
C3	-0.121	-1.693
C4	-0.452	1.857
H5	1.660	-0.592
H6	0.382	-2.650
H7	-1.202	-1.696
H8	-0.861	2.836

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4204	1.3339	2.6225	1.0851	2.1031	2.1121	3.6835
C2	1.4204		2.4389	1.2024	2.1305	3.4140	2.7188	2.2634
C3	1.3339	2.4389		3.5657	2.0939	1.0807	1.0812	4.5892
C4	2.6225	1.2024	3.5657		3.2341	4.5834	3.6314	1.0610
H5	1.0851	2.1305	2.0939	3.2341		2.4224	3.0677	4.2556
H6	2.1031	3.4140	1.0807	4.5834	2.4224		1.8490	5.6249
H7	2.1121	2.7188	1.0812	3.6314	3.0677	1.8490		4.5446
H8	3.6835	2.2634	4.5892	1.0610	4.2556	5.6249	4.5446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.141	C1	C3	H6	120.789
C1	C3	H7	121.630	C2	C1	C3	124.598
C2	C1	H5	115.847	C2	C4	H8	179.345
C3	C1	H5	119.555	H6	C3	H7	117.580

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

using model chemistry: B3LYP/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	-0.071
2	C	0.038
3	C	-0.247
4	C	-0.227
5	H	0.132
6	H	0.118
7	H	0.120
8	H	0.138

	x	y	z	Total
	0.082	-0.401	0.000	0.409
CHELPG
AIM
ESP

	x	y	z
x	5.488	-0.675	-0.001
y	-0.675	11.228	0.014
z	-0.001	0.014	3.653

<r²>	83.966
(<r²>)^1/2	9.163

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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