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	hartrees
Energy at 0K	-156.043076
Energy at 298.15K	-156.047421
HF Energy	-156.043076
Nuclear repulsion energy	100.232746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3021	2923	0.00
2	A₁'	2358	2281	0.00
3	A₁'	1420	1374	0.00
4	A₁'	724	700	0.00
5	A₁"	26	25	0.00
6	A₂"	3022	2924	67.58
7	A₂"	1416	1370	3.79
8	A₂"	1166	1128	0.05
9	E'	3074	2974	20.16
9	E'	3074	2974	20.16
10	E'	1481	1433	14.71
10	E'	1481	1433	14.71
11	E'	1067	1033	0.62
11	E'	1067	1033	0.62
12	E'	201	194	12.41
12	E'	201	194	12.41
13	E"	3075	2975	0.00
13	E"	3075	2975	0.00
14	E"	1481	1433	0.00
14	E"	1481	1433	0.00
15	E"	1049	1015	0.00
15	E"	1049	1015	0.00
16	E"	398	385	0.00
16	E"	398	385	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.601
C2	0.000	0.000	-0.601
C3	0.000	0.000	2.060
C4	0.000	0.000	-2.060
H5	0.000	1.019	2.449
H6	-0.882	-0.509	2.449
H7	0.882	-0.509	2.449
H8	0.000	1.019	-2.449
H9	0.882	-0.509	-2.449
H10	-0.882	-0.509	-2.449

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2010	1.4595	2.6605	2.1110	2.1110	2.1110	3.2156	3.2156	3.2156
C2	1.2010		2.6605	1.4595	3.2156	3.2156	3.2156	2.1110	2.1110	2.1110
C3	1.4595	2.6605		4.1199	1.0907	1.0907	1.0907	4.6230	4.6230	4.6230
C4	2.6605	1.4595	4.1199		4.6230	4.6230	4.6230	1.0907	1.0907	1.0907
H5	2.1110	3.2156	1.0907	4.6230		1.7647	1.7647	4.8988	5.2069	5.2069
H6	2.1110	3.2156	1.0907	4.6230	1.7647		1.7647	5.2069	5.2069	4.8988
H7	2.1110	3.2156	1.0907	4.6230	1.7647	1.7647		5.2069	4.8988	5.2069
H8	3.2156	2.1110	4.6230	1.0907	4.8988	5.2069	5.2069		1.7647	1.7647
H9	3.2156	2.1110	4.6230	1.0907	5.2069	5.2069	4.8988	1.7647		1.7647
H10	3.2156	2.1110	4.6230	1.0907	5.2069	4.8988	5.2069	1.7647	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	110.918
C1	C3	H6	110.918	C1	C3	H7	110.918
C2	C1	C3	180.000	C2	C4	H8	110.918
C2	C4	H9	110.918	C2	C4	H10	110.918
H5	C3	H6	107.986	H5	C3	H7	107.986
H6	C3	H7	107.986	H8	C4	H9	107.986
H8	C4	H10	107.986	H9	C4	H10	107.986

All results from a given calculation for CH₃CCCH₃ (2-Butyne)

using model chemistry: B3LYPultrafine/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	0.162
2	C	0.162
3	C	-0.764
4	C	-0.764
5	H	0.201
6	H	0.201
7	H	0.201
8	H	0.201
9	H	0.201
10	H	0.201

<r²>	112.250
(<r²>)^1/2	10.595

All results from a given calculation for CH3CCCH3 (2-Butyne)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CCCH₃ (2-Butyne)