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	hartrees
Energy at 0K	-154.542467
Energy at 298.15K	-154.544604
HF Energy	-154.373809
Nuclear repulsion energy	88.742299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3174	3013	0.00
2	A_g	2213	2101	0.00
3	A_g	1510	1433	0.00
4	A_g	909	863	0.00
5	A_u	783	743	0.00
6	B_1u	3176	3015	6.67
7	B_1u	1697	1611	6.78
8	B_1u	1447	1373	0.07
9	B_2g	883	839	0.00
10	B_2g	578	549	0.00
11	B_2u	3253	3088	9.49
12	B_2u	1068	1014	0.06
13	B_2u	232	220	5.14
14	B_3g	3253	3088	0.00
15	B_3g	1044	991	0.00
16	B_3g	370	351	0.00
17	B_3u	885	840	98.13
18	B_3u	239	227	2.76

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.956
C4	0.000	-1.956
H5	0.925	2.525
H6	-0.925	2.525
H7	0.925	-2.525
H8	-0.925	-2.525

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2722	1.3201	2.5923	2.1035	2.1035	3.2938	3.2938
C2	1.2722		2.5923	1.3201	3.2938	3.2938	2.1035	2.1035
C3	1.3201	2.5923		3.9124	1.0863	1.0863	4.5758	4.5758
C4	2.5923	1.3201	3.9124		4.5758	4.5758	1.0863	1.0863
H5	2.1035	3.2938	1.0863	4.5758		1.8509	5.0502	5.3786
H6	2.1035	3.2938	1.0863	4.5758	1.8509		5.3786	5.0502
H7	3.2938	2.1035	4.5758	1.0863	5.0502	5.3786		1.8509
H8	3.2938	2.1035	4.5758	1.0863	5.3786	5.0502	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.581
C1	C3	H6	121.581	C2	C1	C3	180.000
C2	C4	H7	121.581	C2	C4	H8	121.581
H5	C3	H6	116.838	H7	C4	H8	116.838

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B2PLYP/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	0.193
2	C	0.193
3	C	-0.552
4	C	-0.552
5	H	0.180
6	H	0.180
7	H	0.180
8	H	0.180

<r²>	93.602
(<r²>)^1/2	9.675

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)