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	hartrees
Energy at 0K	-153.839976
Energy at 298.15K	-153.842430
Nuclear repulsion energy	90.218442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3340	63.35
2	A'	3287	3121	5.81
3	A'	3197	3036	2.63
4	A'	3185	3025	3.16
5	A'	2247	2134	0.28
6	A'	1693	1608	4.78
7	A'	1498	1422	3.73
8	A'	1367	1298	0.55
9	A'	1152	1094	7.47
10	A'	901	856	1.96
11	A'	743	706	52.39
12	A'	577	548	4.65
13	A'	227	216	3.61
14	A"	1034	982	15.97
15	A"	990	940	69.92
16	A"	728	691	42.97
17	A"	713	677	17.79
18	A"	327	311	11.10

Atom	x (Å)	y (Å)
C1	0.590	-0.553
C2	0.000	0.741
C3	-0.112	-1.691
C4	-0.474	1.852
H5	1.677	-0.583
H6	0.385	-2.654
H7	-1.195	-1.687
H8	-0.899	2.825

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4215	1.3372	2.6296	1.0872	2.1110	2.1155	3.6911
C2	1.4215		2.4336	1.2084	2.1364	3.4158	2.7057	2.2698
C3	1.3372	2.4336		3.5612	2.1041	1.0835	1.0835	4.5833
C4	2.6296	1.2084	3.5612		3.2488	4.5868	3.6120	1.0615
H5	1.0872	2.1364	2.1041	3.2488		2.4409	3.0773	4.2718
H6	2.1110	3.4158	1.0835	4.5868	2.4409		1.8523	5.6267
H7	2.1155	2.7057	1.0835	3.6120	3.0773	1.8523		4.5213
H8	3.6911	2.2698	4.5833	1.0615	4.2718	5.6267	4.5213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.527	C1	C3	H6	121.047
C1	C3	H7	121.481	C2	C1	C3	123.784
C2	C1	H5	116.135	C2	C4	H8	179.432
C3	C1	H5	120.081	H6	C3	H7	117.472

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

using model chemistry: mPW1PW91/3-21G*

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	-0.281
2	C	0.044
3	C	-0.389
4	C	-0.371
5	H	0.253
6	H	0.225
7	H	0.232
8	H	0.287

	x	y	z	Total
	0.033	-0.412	0.000	0.413
CHELPG
AIM
ESP

	x	y	z
x	4.129	-0.823	0.000
y	-0.823	9.753	0.000
z	0.000	0.000	1.586

<r²>	83.641
(<r²>)^1/2	9.146

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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