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	hartrees
Energy at 0K	-154.551859
Energy at 298.15K	-154.554096
HF Energy	-154.382764
Nuclear repulsion energy	89.874709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3337	57.62
2	A'	3298	3130	8.96
3	A'	3209	3046	4.64
4	A'	3198	3035	7.17
5	A'	2194	2082	0.85
6	A'	1694	1608	6.29
7	A'	1476	1401	1.66
8	A'	1347	1279	0.82
9	A'	1132	1074	4.96
10	A'	902	857	2.30
11	A'	614	583	47.64
12	A'	552	524	0.54
13	A'	225	214	1.50
14	A"	1019	967	20.32
15	A"	944	897	35.75
16	A"	708	672	0.49
17	A"	549	521	52.58
18	A"	320	304	2.03

Atom	x (Å)	y (Å)
C1	0.590	-0.559
C2	0.000	0.745
C3	-0.116	-1.700
C4	-0.465	1.868
H5	1.677	-0.590
H6	0.382	-2.663
H7	-1.200	-1.703
H8	-0.912	2.835

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4309	1.3416	2.6459	1.0876	2.1148	2.1241	3.7112
C2	1.4309		2.4477	1.2153	2.1432	3.4297	2.7259	2.2803
C3	1.3416	2.4477		3.5847	2.1085	1.0844	1.0846	4.6044
C4	2.6459	1.2153	3.5847		3.2600	4.6096	3.6450	1.0655
H5	1.0876	2.1432	2.1085	3.2600		2.4446	3.0848	4.2930
H6	2.1148	3.4297	1.0844	4.6096	2.4446		1.8513	5.6487
H7	2.1241	2.7259	1.0846	3.6450	3.0848	1.8513		4.5468
H8	3.7112	2.2803	4.6044	1.0655	4.2930	5.6487	4.5468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.168	C1	C3	H6	120.953
C1	C3	H7	121.852	C2	C1	C3	123.939
C2	C1	H5	115.971	C2	C4	H8	177.742
C3	C1	H5	120.090	H6	C3	H7	117.195

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

using model chemistry: B2PLYP/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	-0.193
2	C	0.239
3	C	-0.317
4	C	-0.452
5	H	0.176
6	H	0.161
7	H	0.168
8	H	0.218

	x	y	z	Total
	0.040	-0.327	0.000	0.329
CHELPG
AIM
ESP

	x	y	z
x	4.499	-0.777	0.000
y	-0.777	10.000	0.000
z	0.000	0.000	2.153

<r²>	84.242
(<r²>)^1/2	9.178

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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