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	hartrees
Energy at 0K	-154.705185
Energy at 298.15K	-154.707311
Nuclear repulsion energy	89.605740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3391	3382	49.69
2	A'	3155	3147	14.80
3	A'	3069	3061	7.70
4	A'	3045	3037	11.79
5	A'	2129	2124	0.01
6	A'	1610	1606	9.79
7	A'	1416	1412	2.11
8	A'	1294	1291	0.25
9	A'	1092	1089	3.83
10	A'	874	872	2.12
11	A'	591	589	50.41
12	A'	537	535	0.55
13	A'	214	214	1.85
14	A"	970	967	21.64
15	A"	894	892	40.55
16	A"	678	676	0.79
17	A"	534	533	51.00
18	A"	298	297	4.55

Atom	x (Å)	y (Å)
C1	0.574	-0.558
C2	0.000	0.746
C3	-0.126	-1.711
C4	-0.445	1.877
H5	1.669	-0.598
H6	0.384	-2.675
H7	-1.217	-1.722
H8	-0.855	2.865

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4243	1.3490	2.6393	1.0960	2.1261	2.1357	3.7089
C2	1.4243		2.4604	1.2155	2.1428	3.4428	2.7518	2.2850
C3	1.3490	2.4604		3.6026	2.1119	1.0906	1.0909	4.6339
C4	2.6393	1.2155	3.6026		3.2548	4.6274	3.6814	1.0696
H5	1.0960	2.1428	2.1119	3.2548		2.4425	3.0968	4.2851
H6	2.1261	3.4428	1.0906	4.6274	2.4425		1.8630	5.6771
H7	2.1357	2.7518	1.0909	3.6814	3.0968	1.8630		4.6015
H8	3.7089	2.2850	4.6339	1.0696	4.2851	5.6771	4.6015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.706	C1	C3	H6	120.897
C1	C3	H7	121.813	C2	C1	C3	125.021
C2	C1	H5	115.857	C2	C4	H8	178.893
C3	C1	H5	119.122	H6	C3	H7	117.290

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

using model chemistry: BLYP/6-311G*

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	-0.271
2	C	0.039
3	C	-0.368
4	C	-0.234
5	H	0.201
6	H	0.199
7	H	0.202
8	H	0.233

	x	y	z	Total
	0.083	-0.313	0.000	0.324
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: BLYP/6-311G*

States and conformations

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