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	hartrees
Energy at 0K	-154.679857
Energy at 298.15K	-154.681918
Nuclear repulsion energy	88.109395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3050	3034	0.00
2	A_g	2133	2122	0.00
3	A_g	1436	1428	0.00
4	A_g	879	874	0.00
5	A_u	747	743	0.00
6	B_1u	3053	3037	10.23
7	B_1u	1624	1615	20.67
8	B_1u	1381	1374	0.04
9	B_2g	839	834	0.00
10	B_2g	588	585	0.00
11	B_2u	3124	3107	8.99
12	B_2u	1020	1015	0.24
13	B_2u	224	223	8.96
14	B_3g	3124	3108	0.00
15	B_3g	994	989	0.00
16	B_3g	354	352	0.00
17	B_3u	840	836	108.17
18	B_3u	238	237	7.41

Atom	y (Å)	z (Å)
C1	0.000	0.639
C2	0.000	-0.639
C3	0.000	1.970
C4	0.000	-1.970
H5	0.933	2.543
H6	-0.933	2.543
H7	0.933	-2.543
H8	-0.933	-2.543

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2790	1.3306	2.6095	2.1202	2.1202	3.3168	3.3168
C2	1.2790		2.6095	1.3306	3.3168	3.3168	2.1202	2.1202
C3	1.3306	2.6095		3.9401	1.0950	1.0950	4.6088	4.6088
C4	2.6095	1.3306	3.9401		4.6088	4.6088	1.0950	1.0950
H5	2.1202	3.3168	1.0950	4.6088		1.8659	5.0867	5.4181
H6	2.1202	3.3168	1.0950	4.6088	1.8659		5.4181	5.0867
H7	3.3168	2.1202	4.6088	1.0950	5.0867	5.4181		1.8659
H8	3.3168	2.1202	4.6088	1.0950	5.4181	5.0867	1.8659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.570
C1	C3	H6	121.570	C2	C1	C3	180.000
C2	C4	H7	121.570	C2	C4	H8	121.570
H5	C3	H6	116.859	H7	C4	H8	116.859

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: BLYP/6-31+G**

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	0.497
2	C	0.497
3	C	-0.804
4	C	-0.804
5	H	0.153
6	H	0.153
7	H	0.153
8	H	0.153

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: BLYP/6-31+G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)