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	hartrees
Energy at 0K	-154.711097
Energy at 298.15K	-154.713098
Nuclear repulsion energy	88.522557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3033	3021	0.00
2	A_g	2133	2125	0.00
3	A_g	1429	1424	0.00
4	A_g	877	873	0.00
5	A_u	754	751	0.00
6	B_1u	3036	3024	12.58
7	B_1u	1624	1617	15.20
8	B_1u	1376	1371	0.01
9	B_2g	838	834	0.00
10	B_2g	552	549	0.00
11	B_2u	3102	3090	12.29
12	B_2u	1017	1013	0.08
13	B_2u	216	216	6.45
14	B_3g	3103	3090	0.00
15	B_3g	993	989	0.00
16	B_3g	336	334	0.00
17	B_3u	841	838	90.56
18	B_3u	223	222	4.99

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.960
C4	0.000	-1.960
H5	0.931	2.532
H6	-0.931	2.532
H7	0.931	-2.532
H8	-0.931	-2.532

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2714	1.3241	2.5955	2.1126	2.1126	3.3018	3.3018
C2	1.2714		2.5955	1.3241	3.3018	3.3018	2.1126	2.1126
C3	1.3241	2.5955		3.9195	1.0927	1.0927	4.5874	4.5874
C4	2.5955	1.3241	3.9195		4.5874	4.5874	1.0927	1.0927
H5	2.1126	3.3018	1.0927	4.5874		1.8614	5.0645	5.3957
H6	2.1126	3.3018	1.0927	4.5874	1.8614		5.3957	5.0645
H7	3.3018	2.1126	4.5874	1.0927	5.0645	5.3957		1.8614
H8	3.3018	2.1126	4.5874	1.0927	5.3957	5.0645	1.8614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.595
C1	C3	H6	121.595	C2	C1	C3	180.000
C2	C4	H7	121.595	C2	C4	H8	121.595
H5	C3	H6	116.809	H7	C4	H8	116.809

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: BLYP/6-311G**

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	-0.021
2	C	-0.021
3	C	-0.229
4	C	-0.229
5	H	0.125
6	H	0.125
7	H	0.125
8	H	0.125

<r²>	94.262
(<r²>)^1/2	9.709

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)