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	hartrees
Energy at 0K	-154.684530
Energy at 298.15K	-154.686756
HF Energy	-154.684530
Nuclear repulsion energy	90.030269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3374	61.95
2	A'	3186	3144	8.18
3	A'	3095	3055	4.68
4	A'	3078	3038	6.70
5	A'	2140	2112	1.41
6	A'	1617	1596	12.56
7	A'	1415	1396	2.40
8	A'	1293	1276	0.19
9	A'	1089	1075	3.33
10	A'	881	869	2.14
11	A'	630	622	47.59
12	A'	542	535	2.73
13	A'	213	210	2.64
14	A"	979	967	17.96
15	A"	918	906	38.43
16	A"	684	676	1.10
17	A"	600	592	47.41
18	A"	304	300	9.43

Atom	x (Å)	y (Å)
C1	0.582	-0.551
C2	0.000	0.742
C3	-0.114	-1.699
C4	-0.466	1.860
H5	1.672	-0.584
H6	0.395	-2.658
H7	-1.200	-1.704
H8	-0.885	2.840

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4180	1.3429	2.6293	1.0902	2.1151	2.1227	3.6949
C2	1.4180		2.4437	1.2116	2.1340	3.4225	2.7244	2.2771
C3	1.3429	2.4437		3.5769	2.1058	1.0852	1.0856	4.6042
C4	2.6293	1.2116	3.5769		3.2472	4.5994	3.6394	1.0656
H5	1.0902	2.1340	2.1058	3.2472		2.4357	3.0826	4.2733
H6	2.1151	3.4225	1.0852	4.5994	2.4357		1.8578	5.6447
H7	2.1227	2.7244	1.0856	3.6394	3.0826	1.8578		4.5551
H8	3.6949	2.2771	4.6042	1.0656	4.2733	5.6447	4.5551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.565	C1	C3	H6	120.927
C1	C3	H7	121.772	C2	C1	C3	124.154
C2	C1	H5	115.620	C2	C4	H8	179.599
C3	C1	H5	120.227	H6	C3	H7	117.301

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.043
2	C	0.270
3	C	-0.463
4	C	-0.334
5	H	0.112
6	H	0.131
7	H	0.127
8	H	0.199

	x	y	z	Total
	0.070	-0.387	0.000	0.393
CHELPG
AIM
ESP

	x	y	z
x	6.299	-0.761	0.000
y	-0.761	12.196	0.000
z	0.000	0.000	5.049

<r²>	84.487
(<r²>)^1/2	9.192

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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