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	hartrees
Energy at 0K	-24.163598
Energy at 298.15K	-24.166186
Nuclear repulsion energy	45.825171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3292	73.94
2	A'	3450	3098	21.48
3	A'	3390	3044	13.44
4	A'	3353	3011	12.53
5	A'	2397	2152	1.91
6	A'	1833	1646	6.88
7	A'	1552	1394	2.55
8	A'	1417	1272	2.92
9	A'	1182	1062	6.54
10	A'	934	839	3.75
11	A'	795	714	60.22
12	A'	575	516	6.07
13	A'	221	199	4.47
14	A"	1116	1002	23.66
15	A"	1097	985	59.22
16	A"	785	705	13.65
17	A"	782	702	61.83
18	A"	367	329	12.19

Atom	x (Å)	y (Å)
C1	0.602	-0.542
C2	0.000	0.786
C3	-0.130	-1.672
C4	-0.461	1.921
H5	1.682	-0.581
H6	0.356	-2.639
H7	-1.209	-1.650
H8	-0.874	2.898

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4577	1.3465	2.6821	1.0806	2.1118	2.1239	3.7430
C2	1.4577		2.4613	1.2249	2.1676	3.4433	2.7199	2.2858
C3	1.3465	2.4613		3.6080	2.1144	1.0820	1.0802	4.6302
C4	2.6821	1.2249	3.6080		3.2945	4.6324	3.6486	1.0609
H5	1.0806	2.1676	2.1144	3.2945		2.4479	3.0827	4.3174
H6	2.1118	3.4433	1.0820	4.6324	2.4479		1.8514	5.6719
H7	2.1239	2.7199	1.0802	3.6486	3.0827	1.8514		4.5605
H8	3.7430	2.2858	4.6302	1.0609	4.3174	5.6719	4.5605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.715	C1	C3	H6	120.431
C1	C3	H7	121.763	C2	C1	C3	122.688
C2	C1	H5	116.508	C2	C4	H8	179.195
C3	C1	H5	120.804	H6	C3	H7	117.806

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

using model chemistry: HF/CEP-31G*

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	0.351
2	C	-0.769
3	C	-0.470
4	C	-0.172
5	H	0.273
6	H	0.179
7	H	0.241
8	H	0.367

	x	y	z	Total
	0.053	-0.629	0.000	0.631
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-31G*

States and conformations

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