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	hartrees
Energy at 0K	-154.713092
Energy at 298.15K	-154.715473
HF Energy	-154.713092
Nuclear repulsion energy	90.344233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3333	66.84
2	A'	3266	3124	6.85
3	A'	3183	3045	5.70
4	A'	3169	3031	3.16
5	A'	2242	2145	0.12
6	A'	1704	1630	7.58
7	A'	1448	1385	4.25
8	A'	1321	1264	0.81
9	A'	1114	1065	5.76
10	A'	896	857	1.96
11	A'	717	686	43.74
12	A'	564	539	5.84
13	A'	225	215	3.01
14	A"	1013	969	13.69
15	A"	966	924	52.79
16	A"	703	672	4.66
17	A"	670	641	41.84
18	A"	309	296	11.47

Atom	x (Å)	y (Å)
C1	0.591	-0.556
C2	0.000	0.745
C3	-0.110	-1.688
C4	-0.474	1.849
H5	1.677	-0.583
H6	0.388	-2.650
H7	-1.195	-1.685
H8	-0.912	2.818

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4296	1.3315	2.6308	1.0863	2.1039	2.1128	3.6944
C2	1.4296		2.4357	1.2014	2.1396	3.4178	2.7084	2.2648
C3	1.3315	2.4357		3.5558	2.1014	1.0839	1.0843	4.5770
C4	2.6308	1.2014	3.5558		3.2471	4.5815	3.6074	1.0636
H5	1.0863	2.1396	2.1014	3.2471		2.4363	3.0761	4.2750
H6	2.1039	3.4178	1.0839	4.5815	2.4363		1.8537	5.6212
H7	2.1128	2.7084	1.0843	3.6074	3.0761	1.8537		4.5125
H8	3.6944	2.2648	4.5770	1.0636	4.2750	5.6212	4.5125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.798	C1	C3	H6	120.827
C1	C3	H7	121.663	C2	C1	C3	123.772
C2	C1	H5	115.848	C2	C4	H8	178.887
C3	C1	H5	120.380	H6	C3	H7	117.510

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

using model chemistry: wB97X-D/6-311G**

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	-0.198
2	C	0.014
3	C	-0.194
4	C	-0.152
5	H	0.143
6	H	0.130
7	H	0.135
8	H	0.122

	x	y	z	Total
	0.068	-0.432	0.000	0.437
CHELPG
AIM
ESP

	x	y	z
x	4.973	-0.696	0.000
y	-0.696	10.564	0.000
z	0.000	0.000	2.929

<r²>	83.596
(<r²>)^1/2	9.143

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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