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	hartrees
Energy at 0K	-154.794496
Energy at 298.15K	-154.796865
Nuclear repulsion energy	90.387262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3463	3349	72.99
2	A'	3235	3128	4.92
3	A'	3147	3043	2.94
4	A'	3135	3032	3.90
5	A'	2199	2127	1.23
6	A'	1665	1610	11.51
7	A'	1448	1401	3.01
8	A'	1324	1281	0.41
9	A'	1114	1077	3.62
10	A'	893	863	2.37
11	A'	679	657	44.69
12	A'	560	541	5.87
13	A'	225	218	3.04
14	A"	1013	980	14.28
15	A"	965	933	43.72
16	A"	708	684	3.11
17	A"	656	635	45.38
18	A"	321	310	10.91

Atom	x (Å)	y (Å)
C1	0.579	-0.554
C2	0.000	0.743
C3	-0.117	-1.693
C4	-0.459	1.854
H5	1.663	-0.589
H6	0.387	-2.649
H7	-1.198	-1.697
H8	-0.870	2.833

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4200	1.3343	2.6221	1.0852	2.1036	2.1131	3.6837
C2	1.4200		2.4381	1.2024	2.1307	3.4135	2.7185	2.2640
C3	1.3343	2.4381		3.5632	2.0946	1.0808	1.0812	4.5875
C4	2.6221	1.2024	3.5632		3.2360	4.5817	3.6279	1.0616
H5	1.0852	2.1307	2.0946	3.2360		2.4234	3.0688	4.2577
H6	2.1036	3.4135	1.0808	4.5817	2.4234		1.8485	5.6238
H7	2.1131	2.7185	1.0812	3.6279	3.0688	1.8485		4.5420
H8	3.6837	2.2640	4.5875	1.0616	4.2577	5.6238	4.5420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.368	C1	C3	H6	120.797
C1	C3	H7	121.689	C2	C1	C3	124.520
C2	C1	H5	115.899	C2	C4	H8	179.589
C3	C1	H5	119.581	H6	C3	H7	117.514

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.088
2	C	0.069
3	C	-0.479
4	C	-0.181
5	H	0.143
6	H	0.155
7	H	0.152
8	H	0.230

	x	y	z	Total
	0.069	-0.415	0.000	0.420
CHELPG
AIM
ESP

	x	y	z
x	6.113	-0.651	0.000
y	-0.651	11.725	0.000
z	0.000	0.000	4.921

<r²>	84.070
(<r²>)^1/2	9.169

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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