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	hartrees
Energy at 0K	-154.679258
Energy at 298.15K	-154.681369
Nuclear repulsion energy	89.139310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	3016	0.00
2	A_g	2234	2148	0.00
3	A_g	1462	1406	0.00
4	A_g	911	876	0.00
5	A_u	780	750	0.00
6	B_1u	3139	3018	4.13
7	B_1u	1702	1636	13.49
8	B_1u	1405	1351	0.07
9	B_2g	881	847	0.00
10	B_2g	576	554	0.00
11	B_2u	3218	3093	4.41
12	B_2u	1035	995	0.28
13	B_2u	228	220	5.52
14	B_3g	3218	3094	0.00
15	B_3g	1010	971	0.00
16	B_3g	354	341	0.00
17	B_3u	884	850	86.92
18	B_3u	233	224	3.87

Atom	y (Å)	z (Å)
C1	0.000	0.633
C2	0.000	-0.633
C3	0.000	1.945
C4	0.000	-1.945
H5	0.927	2.513
H6	-0.927	2.513
H7	0.927	-2.513
H8	-0.927	-2.513

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2662	1.3121	2.5783	2.0961	2.0961	3.2799	3.2799
C2	1.2662		2.5783	1.3121	3.2799	3.2799	2.0961	2.0961
C3	1.3121	2.5783		3.8904	1.0871	1.0871	4.5537	4.5537
C4	2.5783	1.3121	3.8904		4.5537	4.5537	1.0871	1.0871
H5	2.0961	3.2799	1.0871	4.5537		1.8539	5.0262	5.3572
H6	2.0961	3.2799	1.0871	4.5537	1.8539		5.3572	5.0262
H7	3.2799	2.0961	4.5537	1.0871	5.0262	5.3572		1.8539
H8	3.2799	2.0961	4.5537	1.0871	5.3572	5.0262	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.494
C1	C3	H6	121.494	C2	C1	C3	180.000
C2	C4	H7	121.494	C2	C4	H8	121.494
H5	C3	H6	117.012	H7	C4	H8	117.012

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3PW91/6-31G(2df,p)

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	0.142
2	C	0.142
3	C	-0.475
4	C	-0.475
5	H	0.166
6	H	0.166
7	H	0.166
8	H	0.166

<r²>	92.607
(<r²>)^1/2	9.623

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)