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	hartrees
Energy at 0K	-154.605547
Energy at 298.15K	-154.607932
HF Energy	-154.605547
Nuclear repulsion energy	90.480568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3348	73.11
2	A'	3262	3135	4.37
3	A'	3170	3047	3.15
4	A'	3161	3038	3.24
5	A'	2222	2136	0.51
6	A'	1685	1620	8.70
7	A'	1442	1386	4.18
8	A'	1320	1268	0.54
9	A'	1111	1068	4.26
10	A'	901	866	1.73
11	A'	685	659	44.70
12	A'	560	538	5.37
13	A'	225	216	2.85
14	A"	1016	976	15.48
15	A"	966	928	43.82
16	A"	710	683	2.09
17	A"	661	636	47.28
18	A"	323	310	9.68

Atom	x (Å)	y (Å)
C1	0.577	-0.556
C2	0.000	0.738
C3	-0.124	-1.688
C4	-0.454	1.851
H5	1.662	-0.594
H6	0.376	-2.647
H7	-1.206	-1.683
H8	-0.827	2.847

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4169	1.3312	2.6184	1.0858	2.1011	2.1094	3.6804
C2	1.4169		2.4293	1.2019	2.1301	3.4065	2.7054	2.2645
C3	1.3312	2.4293		3.5545	2.0940	1.0818	1.0822	4.5884
C4	2.6184	1.2019	3.5545		3.2336	4.5745	3.6139	1.0628
H5	1.0858	2.1301	2.0940	3.2336		2.4226	3.0677	4.2464
H6	2.1011	3.4065	1.0818	4.5745	2.4226		1.8525	5.6239
H7	2.1094	2.7054	1.0822	3.6139	3.0677	1.8525		4.5455
H8	3.6804	2.2645	4.5884	1.0628	4.2464	5.6239	4.5455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.152	C1	C3	H6	120.735
C1	C3	H7	121.515	C2	C1	C3	124.227
C2	C1	H5	116.045	C2	C4	H8	178.394
C3	C1	H5	119.728	H6	C3	H7	117.750

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

using model chemistry: HSEh1PBE/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	-0.097
2	C	0.040
3	C	-0.245
4	C	-0.229
5	H	0.138
6	H	0.124
7	H	0.124
8	H	0.144

	x	y	z	Total
	0.076	-0.417	0.000	0.424
CHELPG
AIM
ESP

	x	y	z
x	5.472	-0.692	0.000
y	-0.692	11.143	0.000
z	0.000	0.000	3.704

<r²>	83.566
(<r²>)^1/2	9.141

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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