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	hartrees
Energy at 0K	-24.195258
Energy at 298.15K	-24.198013
Nuclear repulsion energy	46.342718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3631	3281	61.78
2	A'	3415	3085	16.50
3	A'	3349	3025	9.50
4	A'	3317	2997	7.55
5	A'	2357	2130	1.66
6	A'	1802	1628	7.59
7	A'	1552	1402	2.86
8	A'	1417	1280	1.82
9	A'	1184	1070	6.16
10	A'	921	832	4.22
11	A'	849	767	64.88
12	A'	603	545	10.29
13	A'	258	233	4.18
14	A"	1104	997	17.13
15	A"	1080	976	65.50
16	A"	883	798	72.89
17	A"	778	703	3.98
18	A"	412	373	18.59

Atom	x (Å)	y (Å)
C1	0.590	-0.533
C2	0.000	0.790
C3	-0.122	-1.656
C4	-0.459	1.890
H5	1.668	-0.569
H6	0.368	-2.615
H7	-1.199	-1.646
H8	-0.874	2.864

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4492	1.3294	2.6411	1.0780	2.0937	2.1068	3.6997
C2	1.4492		2.4490	1.1921	2.1517	3.4251	2.7148	2.2507
C3	1.3294	2.4490		3.5620	2.0937	1.0770	1.0771	4.5823
C4	2.6411	1.1921	3.5620		3.2518	4.5806	3.6122	1.0586
H5	1.0780	2.1517	2.0937	3.2518		2.4240	3.0621	4.2719
H6	2.0937	3.4251	1.0770	4.5806	2.4240		1.8423	5.6184
H7	2.1068	2.7148	1.0771	3.6122	3.0621	1.8423		4.5217
H8	3.6997	2.2507	4.5823	1.0586	4.2719	5.6184	4.5217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.627	C1	C3	H6	120.571
C1	C3	H7	121.851	C2	C1	C3	123.563
C2	C1	H5	115.954	C2	C4	H8	179.636
C3	C1	H5	120.482	H6	C3	H7	117.578

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

using model chemistry: HF/CEP-121G*

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	-0.099
2	C	0.319
3	C	-0.444
4	C	-0.839
5	H	0.226
6	H	0.189
7	H	0.212
8	H	0.435

	x	y	z	Total
	0.022	-0.511	0.000	0.512
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: HF/CEP-121G*

States and conformations

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