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	hartrees
Energy at 0K	-154.730716
Energy at 298.15K	-154.733095
HF Energy	-154.730716
Nuclear repulsion energy	90.516527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3327	70.31
2	A'	3268	3127	4.94
3	A'	3186	3048	4.25
4	A'	3174	3036	2.17
5	A'	2240	2143	1.35
6	A'	1701	1627	10.21
7	A'	1454	1391	4.08
8	A'	1323	1265	0.78
9	A'	1115	1066	4.41
10	A'	896	857	2.20
11	A'	714	683	43.81
12	A'	565	540	7.47
13	A'	226	216	3.13
14	A"	1010	966	8.72
15	A"	969	927	51.70
16	A"	703	673	6.20
17	A"	660	632	40.44
18	A"	307	293	13.40

Atom	x (Å)	y (Å)
C1	0.590	-0.556
C2	0.000	0.744
C3	-0.110	-1.685
C4	-0.472	1.846
H5	1.673	-0.584
H6	0.388	-2.644
H7	-1.192	-1.682
H8	-0.913	2.812

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4275	1.3280	2.6260	1.0836	2.0978	2.1075	3.6883
C2	1.4275		2.4311	1.1986	2.1360	3.4102	2.7029	2.2608
C3	1.3280	2.4311		3.5489	2.0954	1.0811	1.0816	4.5679
C4	2.6260	1.1986	3.5489		3.2412	4.5715	3.6004	1.0623
H5	1.0836	2.1360	2.0954	3.2412		2.4279	3.0679	4.2689
H6	2.0978	3.4102	1.0811	4.5715	2.4279		1.8497	5.6093
H7	2.1075	2.7029	1.0816	3.6004	3.0679	1.8497		4.5027
H8	3.6883	2.2608	4.5679	1.0623	4.2689	5.6093	4.5027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.790	C1	C3	H6	120.759
C1	C3	H7	121.665	C2	C1	C3	123.795
C2	C1	H5	115.889	C2	C4	H8	178.647
C3	C1	H5	120.317	H6	C3	H7	117.576

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

using model chemistry: wB97X-D/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	-0.164
2	C	1.293
3	C	-1.072
4	C	-1.119
5	H	0.183
6	H	0.367
7	H	0.208
8	H	0.303

	x	y	z	Total
	0.058	-0.448	0.000	0.451
CHELPG
AIM
ESP

	x	y	z
x	6.182	-0.571	0.000
y	-0.571	11.322	0.000
z	0.000	0.000	5.008

<r²>	83.511
(<r²>)^1/2	9.138

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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