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	hartrees
Energy at 0K	-154.706400
Energy at 298.15K	-154.708676
Nuclear repulsion energy	89.904387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3360	73.58
2	A'	3286	3149	4.57
3	A'	3189	3056	4.45
4	A'	3180	3047	2.21
5	A'	2226	2133	1.24
6	A'	1688	1617	10.97
7	A'	1435	1375	3.98
8	A'	1312	1258	0.59
9	A'	1106	1060	4.24
10	A'	902	864	1.97
11	A'	649	622	48.63
12	A'	545	522	3.44
13	A'	216	207	2.92
14	A"	1006	964	15.16
15	A"	967	927	45.02
16	A"	707	677	0.97
17	A"	602	577	50.46
18	A"	296	283	8.69

Atom	x (Å)	y (Å)
C1	0.583	-0.557
C2	0.000	0.742
C3	-0.119	-1.699
C4	-0.460	1.865
H5	1.674	-0.593
H6	0.388	-2.662
H7	-1.208	-1.699
H8	-0.879	2.848

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4238	1.3401	2.6371	1.0920	2.1136	2.1236	3.7061
C2	1.4238		2.4434	1.2137	2.1413	3.4256	2.7231	2.2825
C3	1.3401	2.4434		3.5799	2.1070	1.0883	1.0886	4.6102
C4	2.6371	1.2137	3.5799		3.2552	4.6054	3.6414	1.0689
H5	1.0920	2.1413	2.1070	3.2552		2.4363	3.0870	4.2850
H6	2.1136	3.4256	1.0883	4.6054	2.4363		1.8635	5.6539
H7	2.1236	2.7231	1.0886	3.6414	3.0870	1.8635		4.5592
H8	3.7061	2.2825	4.6102	1.0689	4.2850	5.6539	4.5592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.106	C1	C3	H6	120.650
C1	C3	H7	121.598	C2	C1	C3	124.241
C2	C1	H5	116.042	C2	C4	H8	179.218
C3	C1	H5	119.717	H6	C3	H7	117.752

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.018
2	C	-0.307
3	C	0.461
4	C	0.702
5	H	-0.545
6	H	-0.363
7	H	-0.388
8	H	-0.578

	x	y	z	Total
	0.060	-0.435	0.000	0.439
CHELPG
AIM
ESP

	x	y	z
x	6.163	-0.644	0.000
y	-0.644	11.800	0.000
z	0.000	0.000	4.955

<r²>	84.558
(<r²>)^1/2	9.196

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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