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	hartrees
Energy at 0K	-154.164106
Energy at 298.15K	-154.166510
HF Energy	-153.707189
Nuclear repulsion energy	90.223524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3314	56.12
2	A'	3361	3112	9.30
3	A'	3283	3040	6.90
4	A'	3269	3026	3.53
5	A'	2315	2143	0.43
6	A'	1776	1645	4.97
7	A'	1516	1404	2.31
8	A'	1388	1285	1.44
9	A'	1164	1078	5.34
10	A'	921	853	2.50
11	A'	681	630	48.67
12	A'	577	534	2.93
13	A'	238	220	2.06
14	A"	1056	977	22.03
15	A"	1004	929	41.29
16	A"	731	677	0.06
17	A"	622	576	55.63
18	A"	331	306	3.80

Atom	x (Å)	y (Å)
C1	0.590	-0.562
C2	0.000	0.746
C3	-0.120	-1.689
C4	-0.462	1.856
H5	1.672	-0.601
H6	0.368	-2.653
H7	-1.201	-1.681
H8	-0.887	2.830

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.4350	1.3315	2.6374	1.0833	2.1023	2.1113	3.7002
C2	1.4350		2.4376	1.2027	2.1471	3.4186	2.7075	2.2654
C3	1.3315	2.4376		3.5615	2.0970	1.0807	1.0809	4.5838
C4	2.6374	1.2027	3.5615		3.2545	4.5849	3.6133	1.0628
H5	1.0833	2.1471	2.0970	3.2545		2.4318	3.0698	4.2803
H6	2.1023	3.4186	1.0807	4.5849	2.4318		1.8458	5.6251
H7	2.1113	2.7075	1.0809	3.6133	3.0698	1.8458		4.5221
H8	3.7002	2.2654	4.5838	1.0628	4.2803	5.6251	4.5221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.320	C1	C3	H6	120.926
C1	C3	H7	121.793	C2	C1	C3	123.509
C2	C1	H5	116.290	C2	C4	H8	179.029
C3	C1	H5	120.201	H6	C3	H7	117.281

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

using model chemistry: CISD/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	-0.175
2	C	0.090
3	C	-0.362
4	C	-0.454
5	H	0.217
6	H	0.190
7	H	0.202
8	H	0.292

<r²>	83.800
(<r²>)^1/2	9.154

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

using model chemistry: CISD/6-31G*

States and conformations

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