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	hartrees
Energy at 0K	-24.874862
Energy at 298.15K	-24.877468
Nuclear repulsion energy	45.707368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3451	3363	60.10
2	A'	3227	3145	21.77
3	A'	3128	3049	12.23
4	A'	3113	3034	7.22
5	A'	2149	2094	0.18
6	A'	1638	1596	12.23
7	A'	1449	1412	3.02
8	A'	1325	1292	0.28
9	A'	1116	1088	7.27
10	A'	877	855	2.84
11	A'	768	748	79.18
12	A'	565	551	8.39
13	A'	239	233	3.94
14	A"	1020	994	23.17
15	A"	972	947	63.65
16	A"	844	823	68.40
17	A"	721	703	20.19
18	A"	403	393	21.30

Atom	x (Å)	y (Å)
C1	0.588	-0.528
C2	0.000	0.789
C3	-0.123	-1.687
C4	-0.461	1.925
H5	1.678	-0.566
H6	0.387	-2.648
H7	-1.211	-1.693
H8	-0.871	2.908

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4420	1.3597	2.6673	1.0912	2.1295	2.1430	3.7327
C2	1.4420		2.4791	1.2257	2.1570	3.4585	2.7616	2.2911
C3	1.3597	2.4791		3.6277	2.1214	1.0876	1.0880	4.6555
C4	2.6673	1.2257	3.6277		3.2832	4.6505	3.6948	1.0654
H5	1.0912	2.1570	2.1214	3.2832		2.4497	3.1010	4.3092
H6	2.1295	3.4585	1.0876	4.6505	2.4497		1.8613	5.6964
H7	2.1430	2.7616	1.0880	3.6948	3.1010	1.8613		4.6134
H8	3.7327	2.2911	4.6555	1.0654	4.3092	5.6964	4.6134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.024	C1	C3	H6	120.549
C1	C3	H7	121.816	C2	C1	C3	124.446
C2	C1	H5	116.063	C2	C4	H8	179.398
C3	C1	H5	119.491	H6	C3	H7	117.634

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

using model chemistry: B3LYP/CEP-121G

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	0.270
2	C	0.826
3	C	-0.360
4	C	-1.517
5	H	0.171
6	H	0.135
7	H	0.162
8	H	0.314

	x	y	z	Total
	0.091	-0.396	0.000	0.406
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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