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	hartrees
Energy at 0K	-154.685588
Energy at 298.15K	-154.687926
Nuclear repulsion energy	90.136317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3521	3339	60.04
2	A'	3299	3129	6.94
3	A'	3209	3043	3.87
4	A'	3195	3030	6.85
5	A'	2247	2131	0.04
6	A'	1712	1624	6.24
7	A'	1466	1390	2.48
8	A'	1339	1270	0.72
9	A'	1126	1068	5.21
10	A'	909	862	1.60
11	A'	650	617	49.37
12	A'	562	533	1.97
13	A'	230	218	1.97
14	A"	1020	968	19.18
15	A"	957	907	42.76
16	A"	718	681	1.96
17	A"	614	582	52.87
18	A"	338	321	5.21

Atom	x (Å)	y (Å)
C1	0.583	-0.555
C2	0.000	0.741
C3	-0.118	-1.695
C4	-0.460	1.860
H5	1.670	-0.592
H6	0.384	-2.656
H7	-1.202	-1.696
H8	-0.880	2.839

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4217	1.3375	2.6304	1.0881	2.1099	2.1183	3.6961
C2	1.4217		2.4391	1.2090	2.1370	3.4190	2.7181	2.2746
C3	1.3375	2.4391		3.5708	2.1008	1.0842	1.0844	4.5973
C4	2.6304	1.2090	3.5708		3.2475	4.5937	3.6325	1.0657
H5	1.0881	2.1370	2.1008	3.2475		2.4320	3.0774	4.2748
H6	2.1099	3.4190	1.0842	4.5937	2.4320		1.8539	5.6383
H7	2.1183	2.7181	1.0844	3.6325	3.0774	1.8539		4.5465
H8	3.6961	2.2746	4.5973	1.0657	4.2748	5.6383	4.5465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.166	C1	C3	H6	120.848
C1	C3	H7	121.658	C2	C1	C3	124.227
C2	C1	H5	116.108	C2	C4	H8	179.123
C3	C1	H5	119.665	H6	C3	H7	117.494

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

using model chemistry: mPW1PW91/6-31G*

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	-0.219
2	C	0.269
3	C	-0.357
4	C	-0.497
5	H	0.198
6	H	0.181
7	H	0.190
8	H	0.236

	x	y	z	Total
	0.048	-0.360	0.000	0.363
CHELPG
AIM
ESP

<r²>	83.673
(<r²>)^1/2	9.147

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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