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	hartrees
Energy at 0K	-154.737027
Energy at 298.15K	-154.739211
Nuclear repulsion energy	88.847200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	3012	0.00
2	A_g	2223	2136	0.00
3	A_g	1483	1425	0.00
4	A_g	912	876	0.00
5	A_u	777	746	0.00
6	B_1u	3137	3014	7.30
7	B_1u	1702	1635	11.58
8	B_1u	1421	1365	0.03
9	B_2g	882	848	0.00
10	B_2g	615	591	0.00
11	B_2u	3213	3087	9.50
12	B_2u	1049	1007	0.14
13	B_2u	234	225	4.78
14	B_3g	3214	3088	0.00
15	B_3g	1027	986	0.00
16	B_3g	383	368	0.00
17	B_3u	883	848	92.71
18	B_3u	245	235	2.54

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.953
C4	0.000	-1.953
H5	0.927	2.522
H6	-0.927	2.522
H7	0.927	-2.522
H8	-0.927	-2.522

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2711	1.3173	2.5883	2.1017	2.1017	3.2905	3.2905
C2	1.2711		2.5883	1.3173	3.2905	3.2905	2.1017	2.1017
C3	1.3173	2.5883		3.9056	1.0876	1.0876	4.5696	4.5696
C4	2.5883	1.3173	3.9056		4.5696	4.5696	1.0876	1.0876
H5	2.1017	3.2905	1.0876	4.5696		1.8537	5.0436	5.3734
H6	2.1017	3.2905	1.0876	4.5696	1.8537		5.3734	5.0436
H7	3.2905	2.1017	4.5696	1.0876	5.0436	5.3734		1.8537
H8	3.2905	2.1017	4.5696	1.0876	5.3734	5.0436	1.8537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.545
C1	C3	H6	121.545	C2	C1	C3	180.000
C2	C4	H7	121.545	C2	C4	H8	121.545
H5	C3	H6	116.910	H7	C4	H8	116.910

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/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	0.182
2	C	0.182
3	C	-0.442
4	C	-0.442
5	H	0.130
6	H	0.130
7	H	0.130
8	H	0.130

<r²>	93.320
(<r²>)^1/2	9.660

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)