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	hartrees
Energy at 0K	-154.668189
Energy at 298.15K	-154.670500
Nuclear repulsion energy	89.982736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3349	59.66
2	A'	3277	3135	7.91
3	A'	3188	3050	4.38
4	A'	3171	3034	7.23
5	A'	2227	2131	0.05
6	A'	1696	1622	6.76
7	A'	1458	1395	2.29
8	A'	1331	1274	0.63
9	A'	1120	1071	5.40
10	A'	903	864	1.79
11	A'	638	610	50.15
12	A'	558	534	1.50
13	A'	229	219	1.87
14	A"	1012	969	19.49
15	A"	946	905	41.48
16	A"	714	683	1.92
17	A"	600	574	53.13
18	A"	338	323	4.84

Atom	x (Å)	y (Å)
C1	0.582	-0.555
C2	0.000	0.743
C3	-0.118	-1.699
C4	-0.460	1.863
H5	1.672	-0.592
H6	0.387	-2.660
H7	-1.204	-1.703
H8	-0.881	2.844

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4226	1.3404	2.6338	1.0901	2.1140	2.1228	3.7011
C2	1.4226		2.4439	1.2115	2.1389	3.4248	2.7253	2.2787
C3	1.3404	2.4439		3.5782	2.1042	1.0860	1.0861	4.6062
C4	2.6338	1.2115	3.5782		3.2515	4.6022	3.6425	1.0673
H5	1.0901	2.1389	2.1042	3.2515		2.4355	3.0828	4.2804
H6	2.1140	3.4248	1.0860	4.6022	2.4355		1.8566	5.6484
H7	2.1228	2.7253	1.0861	3.6425	3.0828	1.8566		4.5579
H8	3.7011	2.2787	4.6062	1.0673	4.2804	5.6484	4.5579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.159	C1	C3	H6	120.846
C1	C3	H7	121.697	C2	C1	C3	124.349
C2	C1	H5	116.067	C2	C4	H8	179.084
C3	C1	H5	119.584	H6	C3	H7	117.457

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

using model chemistry: B3PW91/6-31G*

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	-0.219
2	C	0.281
3	C	-0.352
4	C	-0.498
5	H	0.193
6	H	0.177
7	H	0.186
8	H	0.233

	x	y	z	Total
	0.049	-0.349	0.000	0.353
CHELPG
AIM
ESP

<r²>	83.933
(<r²>)^1/2	9.162

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

using model chemistry: B3PW91/6-31G*

States and conformations

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