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	hartrees
Energy at 0K	-154.581174
Energy at 298.15K	-154.583401
Nuclear repulsion energy	89.855991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3375	69.59
2	A'	3172	3152	4.74
3	A'	3082	3062	2.57
4	A'	3065	3045	4.37
5	A'	2135	2122	1.11
6	A'	1612	1602	12.28
7	A'	1396	1387	2.87
8	A'	1275	1266	0.19
9	A'	1076	1069	3.52
10	A'	878	872	1.68
11	A'	628	624	45.23
12	A'	538	534	3.26
13	A'	214	212	2.75
14	A"	971	965	16.87
15	A"	912	906	39.54
16	A"	682	678	1.23
17	A"	604	600	44.40
18	A"	308	306	9.99

Atom	x (Å)	y (Å)
C1	0.579	-0.553
C2	0.000	0.741
C3	-0.118	-1.703
C4	-0.459	1.866
H5	1.673	-0.587
H6	0.395	-2.664
H7	-1.208	-1.709
H8	-0.874	2.852

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4184	1.3444	2.6329	1.0945	2.1190	2.1280	3.7028
C2	1.4184		2.4473	1.2148	2.1362	3.4286	2.7321	2.2847
C3	1.3444	2.4473		3.5855	2.1102	1.0893	1.0898	4.6176
C4	2.6329	1.2148	3.5855		3.2501	4.6102	3.6529	1.0699
H5	1.0945	2.1362	2.1102	3.2501		2.4393	3.0916	4.2797
H6	2.1190	3.4286	1.0893	4.6102	2.4393		1.8653	5.6606
H7	2.1280	2.7321	1.0898	3.6529	3.0916	1.8653		4.5736
H8	3.7028	2.2847	4.6176	1.0699	4.2797	5.6606	4.5736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.107	C1	C3	H6	120.716
C1	C3	H7	121.548	C2	C1	C3	124.681
C2	C1	H5	115.847	C2	C4	H8	179.367
C3	C1	H5	119.473	H6	C3	H7	117.736

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

using model chemistry: PBEPBE/aug-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	-0.180
2	C	1.064
3	C	-0.896
4	C	-1.073
5	H	0.145
6	H	0.325
7	H	0.188
8	H	0.427

	x	y	z	Total
	0.071	-0.372	0.000	0.379
CHELPG
AIM
ESP

	x	y	z
x	6.429	-0.749	0.000
y	-0.749	12.313	0.000
z	0.000	0.000	5.121

<r²>	84.824
(<r²>)^1/2	9.210

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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