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	hartrees
Energy at 0K	-154.650841
Energy at 298.15K	-154.653171
Nuclear repulsion energy	90.226521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3341	59.47
2	A'	3300	3133	7.68
3	A'	3209	3047	3.91
4	A'	3195	3033	6.71
5	A'	2250	2136	0.08
6	A'	1716	1629	6.06
7	A'	1462	1388	2.19
8	A'	1335	1267	0.83
9	A'	1122	1065	5.36
10	A'	907	861	1.74
11	A'	649	617	47.03
12	A'	558	530	2.08
13	A'	227	215	1.89
14	A"	1019	968	17.93
15	A"	955	907	40.25
16	A"	717	681	1.82
17	A"	616	585	50.42
18	A"	337	320	4.95

Atom	x (Å)	y (Å)
C1	0.582	-0.555
C2	0.000	0.741
C3	-0.117	-1.693
C4	-0.460	1.858
H5	1.669	-0.592
H6	0.384	-2.653
H7	-1.201	-1.694
H8	-0.881	2.836

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4208	1.3353	2.6284	1.0871	2.1069	2.1155	3.6936
C2	1.4208		2.4364	1.2080	2.1357	3.4153	2.7148	2.2731
C3	1.3353	2.4364		3.5671	2.0977	1.0832	1.0834	4.5929
C4	2.6284	1.2080	3.5671		3.2455	4.5890	3.6283	1.0652
H5	1.0871	2.1357	2.0977	3.2455		2.4280	3.0736	4.2725
H6	2.1069	3.4153	1.0832	4.5890	2.4280		1.8525	5.6330
H7	2.1155	2.7148	1.0834	3.6283	3.0736	1.8525		4.5415
H8	3.6936	2.2731	4.5929	1.0652	4.2725	5.6330	4.5415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.186	C1	C3	H6	120.825
C1	C3	H7	121.654	C2	C1	C3	124.226
C2	C1	H5	116.139	C2	C4	H8	179.089
C3	C1	H5	119.635	H6	C3	H7	117.521

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

using model chemistry: B1B95/6-31G*

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	-0.200
2	C	0.267
3	C	-0.335
4	C	-0.492
5	H	0.187
6	H	0.171
7	H	0.179
8	H	0.222

	x	y	z	Total
	0.047	-0.352	0.000	0.355
CHELPG
AIM
ESP

	x	y	z
x	4.531	-0.807	0.000
y	-0.807	10.265	0.000
z	0.000	0.000	2.183

<r²>	83.543
(<r²>)^1/2	9.140

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

using model chemistry: B1B95/6-31G*

States and conformations

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