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	hartrees
Energy at 0K	-154.519531
Energy at 298.15K	-154.521666
Nuclear repulsion energy	89.450735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3425	3368	59.06
2	A'	3201	3148	8.28
3	A'	3111	3059	3.32
4	A'	3084	3033	8.74
5	A'	2157	2122	0.08
6	A'	1636	1609	7.70
7	A'	1415	1392	1.80
8	A'	1292	1271	0.36
9	A'	1090	1072	4.70
10	A'	886	872	1.47
11	A'	580	571	46.82
12	A'	533	524	1.85
13	A'	218	214	1.35
14	A"	973	957	19.29
15	A"	891	876	36.27
16	A"	691	680	1.37
17	A"	526	517	51.43
18	A"	323	318	2.83

Atom	x (Å)	y (Å)
C1	0.579	-0.556
C2	0.000	0.743
C3	-0.122	-1.711
C4	-0.453	1.878
H5	1.677	-0.595
H6	0.391	-2.676
H7	-1.216	-1.719
H8	-0.876	2.865

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4217	1.3515	2.6440	1.0987	2.1289	2.1391	3.7179
C2	1.4217		2.4565	1.2228	2.1455	3.4412	2.7453	2.2966
C3	1.3515	2.4565		3.6045	2.1173	1.0935	1.0938	4.6380
C4	2.6440	1.2228	3.6045		3.2646	4.6323	3.6771	1.0739
H5	1.0987	2.1455	2.1173	3.2646		2.4464	3.1038	4.3008
H6	2.1289	3.4412	1.0935	4.6323	2.4464		1.8708	5.6849
H7	2.1391	2.7453	1.0938	3.6771	3.1038	1.8708		4.5968
H8	3.7179	2.2966	4.6380	1.0739	4.3008	5.6849	4.5968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.702	C1	C3	H6	120.728
C1	C3	H7	121.684	C2	C1	C3	124.683
C2	C1	H5	116.110	C2	C4	H8	178.549
C3	C1	H5	119.208	H6	C3	H7	117.588

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

using model chemistry: PBEPBEultrafine/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	-0.218
2	C	0.317
3	C	-0.322
4	C	-0.476
5	H	0.172
6	H	0.161
7	H	0.167
8	H	0.199

	x	y	z	Total
	0.050	-0.294	0.000	0.298
CHELPG
AIM
ESP

	x	y	z
x	4.643	-0.912	0.000
y	-0.912	10.808	0.000
z	0.000	0.000	2.217

<r²>	84.855
(<r²>)^1/2	9.212

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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