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	hartrees
Energy at 0K	-152.813250
Energy at 298.15K	-152.815440
Nuclear repulsion energy	89.212228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3680	3284	144.92
2	A'	3555	3172	0.35
3	A'	3425	3056	1.39
4	A'	3396	3031	37.44
5	A'	2373	2117	30.04
6	A'	1794	1601	0.98
7	A'	1549	1382	1.78
8	A'	1398	1247	2.16
9	A'	1166	1040	4.68
10	A'	921	821	1.95
11	A'	748	668	18.78
12	A'	574	512	0.64
13	A'	230	206	1.25
14	A"	1080	964	9.56
15	A"	990	883	18.33
16	A"	735	656	1.35
17	A"	724	646	19.27
18	A"	326	291	2.77

Atom	x (Å)	y (Å)
C1	0.598	-0.564
C2	0.000	0.762
C3	-0.110	-1.710
C4	-0.483	1.869
H5	1.700	-0.596
H6	0.390	-2.686
H7	-1.207	-1.715
H8	-0.917	2.858

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4540	1.3467	2.6618	1.1025	2.1325	2.1402	3.7417
C2	1.4540		2.4739	1.2078	2.1754	3.4699	2.7549	2.2878
C3	1.3467	2.4739		3.5981	2.1246	1.0969	1.0970	4.6382
C4	2.6618	1.2078	3.5981		3.2921	4.6380	3.6563	1.0799
H5	1.1025	2.1754	2.1246	3.2921		2.4664	3.1142	4.3330
H6	2.1325	3.4699	1.0969	4.6380	2.4664		1.8690	5.6958
H7	2.1402	2.7549	1.0970	3.6563	3.1142	1.8690		4.5817
H8	3.7417	2.2878	4.6382	1.0799	4.3330	5.6958	4.5817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.276	C1	C3	H6	121.206
C1	C3	H7	121.952	C2	C1	C3	124.046
C2	C1	H5	115.945	C2	C4	H8	179.826
C3	C1	H5	120.009	H6	C3	H7	116.843

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

using model chemistry: B3LYP/STO-3G

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	-0.080
2	C	-0.041
3	C	-0.139
4	C	-0.127
5	H	0.095
6	H	0.086
7	H	0.089
8	H	0.117

	x	y	z	Total
	0.007	-0.295	0.000	0.295
CHELPG
AIM
ESP

	x	y	z
x	2.546	-0.681	0.000
y	-0.681	6.744	0.000
z	0.000	0.000	0.677

<r²>	84.444
(<r²>)^1/2	9.189

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

using model chemistry: B3LYP/STO-3G

States and conformations

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