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	hartrees
Energy at 0K	-154.680867
Energy at 298.15K	-154.683051
Nuclear repulsion energy	89.239031

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3389	69.35
2	A'	3178	3161	9.58
3	A'	3087	3071	4.08
4	A'	3067	3050	8.07
5	A'	2126	2115	0.85
6	A'	1605	1596	13.73
7	A'	1409	1401	1.62
8	A'	1286	1279	0.15
9	A'	1084	1078	3.95
10	A'	873	868	2.23
11	A'	594	591	62.14
12	A'	535	532	0.53
13	A'	219	218	2.67
14	A"	967	962	22.27
15	A"	902	897	41.64
16	A"	686	682	1.74
17	A"	555	552	63.66
18	A"	327	325	9.16

Atom	x (Å)	y (Å)
C1	0.578	-0.559
C2	0.000	0.746
C3	-0.126	-1.718
C4	-0.449	1.886
H5	1.674	-0.598
H6	0.389	-2.681
H7	-1.218	-1.727
H8	-0.861	2.875

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4276	1.3560	2.6518	1.0971	2.1302	2.1426	3.7238
C2	1.4276		2.4678	1.2248	2.1472	3.4494	2.7577	2.2966
C3	1.3560	2.4678		3.6187	2.1200	1.0920	1.0923	4.6521
C4	2.6518	1.2248	3.6187		3.2676	4.6432	3.6947	1.0720
H5	1.0971	2.1472	2.1200	3.2676		2.4470	3.1050	4.3005
H6	2.1302	3.4494	1.0920	4.6432	2.4470		1.8691	5.6953
H7	2.1426	2.7577	1.0923	3.6947	3.1050	1.8691		4.6167
H8	3.7238	2.2966	4.6521	1.0720	4.3005	5.6953	4.6167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.621	C1	C3	H6	120.576
C1	C3	H7	121.752	C2	C1	C3	124.871
C2	C1	H5	115.913	C2	C4	H8	178.840
C3	C1	H5	119.216	H6	C3	H7	117.671

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

using model chemistry: BLYP/6-31+G**

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	-0.038
2	C	0.378
3	C	-0.377
4	C	-0.564
5	H	0.145
6	H	0.137
7	H	0.141
8	H	0.179

	x	y	z	Total
	0.072	-0.355	0.000	0.362
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: BLYP/6-31+G**

States and conformations

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