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	hartrees
Energy at 0K	-153.888656
Energy at 298.15K	-153.891074
Nuclear repulsion energy	90.074233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3364	61.74
2	A'	3258	3134	8.35
3	A'	3172	3052	2.87
4	A'	3156	3036	5.48
5	A'	2229	2144	0.58
6	A'	1676	1613	5.18
7	A'	1496	1440	2.50
8	A'	1365	1313	0.50
9	A'	1148	1105	6.31
10	A'	891	857	2.38
11	A'	725	698	48.80
12	A'	572	551	3.91
13	A'	225	217	3.00
14	A"	1026	987	16.95
15	A"	976	939	56.36
16	A"	716	688	14.06
17	A"	697	671	41.92
18	A"	324	312	8.89

Atom	x (Å)	y (Å)
C1	0.587	-0.554
C2	0.000	0.744
C3	-0.114	-1.696
C4	-0.469	1.858
H5	1.675	-0.586
H6	0.384	-2.659
H7	-1.198	-1.697
H8	-0.891	2.832

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4245	1.3396	2.6333	1.0881	2.1145	2.1196	3.6949
C2	1.4245		2.4420	1.2090	2.1388	3.4241	2.7186	2.2706
C3	1.3396	2.4420		3.5715	2.1048	1.0842	1.0841	4.5941
C4	2.6333	1.2090	3.5715		3.2513	4.5967	3.6289	1.0616
H5	1.0881	2.1388	2.1048	3.2513		2.4417	3.0800	4.2742
H6	2.1145	3.4241	1.0842	4.5967	2.4417		1.8514	5.6371
H7	2.1196	2.7186	1.0841	3.6289	3.0800	1.8514		4.5395
H8	3.6949	2.2706	4.5941	1.0616	4.2742	5.6371	4.5395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.461	C1	C3	H6	121.119
C1	C3	H7	121.616	C2	C1	C3	124.093
C2	C1	H5	116.048	C2	C4	H8	179.403
C3	C1	H5	119.858	H6	C3	H7	117.265

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

using model chemistry: B3LYP/3-21G*

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	-0.253
2	C	0.073
3	C	-0.339
4	C	-0.349
5	H	0.219
6	H	0.196
7	H	0.203
8	H	0.249

	x	y	z	Total
	0.040	-0.378	0.000	0.380
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/3-21G*

States and conformations

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