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	hartrees
Energy at 0K	-154.799558
Energy at 298.15K	-154.801933
HF Energy	-154.799558
Nuclear repulsion energy	90.383311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3355	72.73
2	A'	3237	3131	5.07
3	A'	3150	3047	2.97
4	A'	3138	3036	4.14
5	A'	2202	2130	1.25
6	A'	1666	1612	11.61
7	A'	1449	1402	2.84
8	A'	1324	1281	0.40
9	A'	1114	1078	3.59
10	A'	893	864	2.38
11	A'	679	657	43.25
12	A'	559	541	6.03
13	A'	226	218	3.06
14	A"	1012	979	13.00
15	A"	964	933	44.57
16	A"	707	684	2.55
17	A"	657	635	43.96
18	A"	321	311	11.06

Atom	x (Å)	y (Å)
C1	0.581	-0.558
C2	0.000	0.743
C3	-0.121	-1.691
C4	-0.457	1.855
H5	1.665	-0.588
H6	0.376	-2.651
H7	-1.202	-1.691
H8	-0.859	2.837

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4249	1.3331	2.6266	1.0840	2.1035	2.1128	3.6878
C2	1.4249		2.4375	1.2021	2.1315	3.4154	2.7152	2.2634
C3	1.3331	2.4375		3.5623	2.0988	1.0810	1.0812	4.5883
C4	2.6266	1.2021	3.5623		3.2356	4.5828	3.6241	1.0613
H5	1.0840	2.1315	2.0988	3.2356		2.4327	3.0716	4.2545
H6	2.1035	3.4154	1.0810	4.5828	2.4327		1.8471	5.6259
H7	2.1128	2.7152	1.0812	3.6241	3.0716	1.8471		4.5416
H8	3.6878	2.2634	4.5883	1.0613	4.2545	5.6259	4.5416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.266	C1	C3	H6	120.873
C1	C3	H7	121.773	C2	C1	C3	124.173
C2	C1	H5	115.658	C2	C4	H8	179.950
C3	C1	H5	120.170	H6	C3	H7	117.354

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

using model chemistry: B3LYPultrafine/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	-1.085
5	H	0.080
6	H	0.350
7	H	0.141
8	H	0.421

	x	y	z	Total
	0.067	-0.407	0.000	0.413
CHELPG
AIM
ESP

	x	y	z
x	6.240	-0.618	0.000
y	-0.618	11.808	0.000
z	0.000	0.000	5.042

<r²>	84.098
(<r²>)^1/2	9.170

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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