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	hartrees
Energy at 0K	-154.740430
Energy at 298.15K	-154.742754
Nuclear repulsion energy	89.972062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3491	3354	68.02
2	A'	3263	3135	8.53
3	A'	3171	3047	3.77
4	A'	3155	3031	8.39
5	A'	2223	2136	0.12
6	A'	1687	1621	6.91
7	A'	1453	1396	1.88
8	A'	1326	1274	0.71
9	A'	1116	1072	4.84
10	A'	898	863	2.22
11	A'	639	614	46.14
12	A'	558	536	1.61
13	A'	228	219	1.62
14	A"	1013	973	16.45
15	A"	947	910	34.46
16	A"	713	685	1.46
17	A"	601	578	48.78
18	A"	339	326	4.09

Atom	x (Å)	y (Å)
C1	0.581	-0.557
C2	0.000	0.744
C3	-0.119	-1.700
C4	-0.458	1.865
H5	1.670	-0.594
H6	0.385	-2.661
H7	-1.204	-1.703
H8	-0.876	2.844

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4244	1.3406	2.6349	1.0893	2.1132	2.1218	3.7002
C2	1.4244		2.4466	1.2109	2.1396	3.4261	2.7275	2.2761
C3	1.3406	2.4466		3.5809	2.1030	1.0848	1.0850	4.6070
C4	2.6349	1.2109	3.5809		3.2516	4.6033	3.6457	1.0653
H5	1.0893	2.1396	2.1030	3.2516		2.4335	3.0805	4.2786
H6	2.1132	3.4261	1.0848	4.6033	2.4335		1.8548	5.6477
H7	2.1218	2.7275	1.0850	3.6457	3.0805	1.8548		4.5598
H8	3.7002	2.2761	4.6070	1.0653	4.2786	5.6477	4.5598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.129	C1	C3	H6	120.845
C1	C3	H7	121.676	C2	C1	C3	124.438
C2	C1	H5	116.049	C2	C4	H8	179.062
C3	C1	H5	119.514	H6	C3	H7	117.480

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

using model chemistry: B3LYP/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	-0.154
2	C	0.278
3	C	-0.206
4	C	-0.422
5	H	0.119
6	H	0.110
7	H	0.114
8	H	0.160

	x	y	z	Total
	0.058	-0.338	0.000	0.343
CHELPG
AIM
ESP

<r²>	84.104
(<r²>)^1/2	9.171

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

using model chemistry: B3LYP/6-31G**

States and conformations

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