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	hartrees
Energy at 0K	-154.676118
Energy at 298.15K	-154.678267
Nuclear repulsion energy	89.686380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3434	3415	62.92
2	A'	3174	3156	8.55
3	A'	3087	3070	3.40
4	A'	3057	3040	9.37
5	A'	2147	2135	0.28
6	A'	1608	1599	7.82
7	A'	1412	1404	1.53
8	A'	1290	1283	0.35
9	A'	1085	1079	3.09
10	A'	875	870	2.00
11	A'	582	579	42.96
12	A'	530	528	1.51
13	A'	215	214	1.15
14	A"	984	978	13.67
15	A"	906	901	26.13
16	A"	694	690	0.31
17	A"	530	527	43.87
18	A"	314	312	2.66

Atom	x (Å)	y (Å)
C1	0.572	-0.555
C2	0.000	0.744
C3	-0.125	-1.710
C4	-0.444	1.876
H5	1.667	-0.594
H6	0.387	-2.673
H7	-1.216	-1.723
H8	-0.852	2.862

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4199	1.3489	2.6352	1.0959	2.1255	2.1350	3.7022
C2	1.4199		2.4580	1.2158	2.1379	3.4391	2.7508	2.2828
C3	1.3489	2.4580		3.6007	2.1112	1.0903	1.0905	4.6300
C4	2.6352	1.2158	3.6007		3.2496	4.6243	3.6812	1.0670
H5	1.0959	2.1379	2.1112	3.2496		2.4409	3.0957	4.2769
H6	2.1255	3.4391	1.0903	4.6243	2.4409		1.8629	5.6720
H7	2.1350	2.7508	1.0905	3.6812	3.0957	1.8629		4.5998
H8	3.7022	2.2828	4.6300	1.0670	4.2769	5.6720	4.5998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	177.688	C1	C3	H6	120.867
C1	C3	H7	121.780	C2	C1	C3	125.157
C2	C1	H5	115.774	C2	C4	H8	178.953
C3	C1	H5	119.069	H6	C3	H7	117.353

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.116
2	C	0.334
3	C	-0.261
4	C	-0.438
5	H	0.096
6	H	0.105
7	H	0.100
8	H	0.180

	x	y	z	Total
	0.070	-0.270	0.000	0.279
CHELPG
AIM
ESP

	x	y	z
x	4.977	-0.825	0.000
y	-0.825	10.951	0.000
z	0.000	0.000	2.839

<r²>	84.749
(<r²>)^1/2	9.206

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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