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	hartrees
Energy at 0K	-154.799561
Energy at 298.15K	-154.801937
Nuclear repulsion energy	90.379169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3355	72.70
2	A'	3237	3132	5.07
3	A'	3151	3048	2.99
4	A'	3139	3037	4.11
5	A'	2202	2130	1.24
6	A'	1666	1612	11.63
7	A'	1449	1402	2.83
8	A'	1324	1281	0.40
9	A'	1114	1078	3.57
10	A'	893	864	2.38
11	A'	679	657	43.24
12	A'	559	541	6.01
13	A'	226	218	3.07
14	A"	1012	980	13.58
15	A"	965	933	44.05
16	A"	707	684	2.57
17	A"	657	635	43.97
18	A"	322	311	11.10

Atom	x (Å)	y (Å)
C1	0.576	-0.556
C2	0.000	0.743
C3	-0.121	-1.693
C4	-0.452	1.857
H5	1.660	-0.592
H6	0.382	-2.650
H7	-1.202	-1.696
H8	-0.862	2.836

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4203	1.3343	2.6224	1.0849	2.1030	2.1125	3.6837
C2	1.4203		2.4389	1.2025	2.1305	3.4137	2.7188	2.2637
C3	1.3343	2.4389		3.5657	2.0941	1.0806	1.0811	4.5893
C4	2.6224	1.2025	3.5657		3.2342	4.5832	3.6315	1.0612
H5	1.0849	2.1305	2.0941	3.2342		2.4220	3.0679	4.2559
H6	2.1030	3.4137	1.0806	4.5832	2.4220		1.8491	5.6247
H7	2.1125	2.7188	1.0811	3.6315	3.0679	1.8491		4.5447
H8	3.6837	2.2637	4.5893	1.0612	4.2559	5.6247	4.5447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.128	C1	C3	H6	120.752
C1	C3	H7	121.643	C2	C1	C3	124.573
C2	C1	H5	115.868	C2	C4	H8	179.325
C3	C1	H5	119.559	H6	C3	H7	117.605

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.128
2	C	1.201
3	C	-0.979
4	C	-1.087
5	H	0.081
6	H	0.349
7	H	0.141
8	H	0.421

	x	y	z	Total
	0.066	-0.408	0.000	0.413
CHELPG
AIM
ESP

	x	y	z
x	6.236	-0.611	0.000
y	-0.611	11.812	0.000
z	0.000	0.000	5.041

<r²>	84.113
(<r²>)^1/2	9.171

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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