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	hartrees
Energy at 0K	-154.789083
Energy at 298.15K	-154.791216
Nuclear repulsion energy	89.280060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3114	3011	0.00
2	A_g	2196	2123	0.00
3	A_g	1472	1423	0.00
4	A_g	904	874	0.00
5	A_u	776	750	0.00
6	B_1u	3117	3014	5.45
7	B_1u	1679	1624	26.06
8	B_1u	1413	1367	0.01
9	B_2g	894	864	0.00
10	B_2g	575	556	0.00
11	B_2u	3188	3083	3.08
12	B_2u	1045	1010	1.48
13	B_2u	225	217	7.94
14	B_3g	3189	3083	0.00
15	B_3g	1026	992	0.00
16	B_3g	369	357	0.00
17	B_3u	898	868	94.05
18	B_3u	229	222	7.42

Atom	y (Å)	z (Å)
C1	0.000	0.631
C2	0.000	-0.631
C3	0.000	1.943
C4	0.000	-1.943
H5	0.924	2.509
H6	-0.924	2.509
H7	0.924	-2.509
H8	-0.924	-2.509

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2629	1.3116	2.5745	2.0923	2.0923	3.2732	3.2732
C2	1.2629		2.5745	1.3116	3.2732	3.2732	2.0923	2.0923
C3	1.3116	2.5745		3.8862	1.0835	1.0835	4.5466	4.5466
C4	2.5745	1.3116	3.8862		4.5466	4.5466	1.0835	1.0835
H5	2.0923	3.2732	1.0835	4.5466		1.8486	5.0171	5.3468
H6	2.0923	3.2732	1.0835	4.5466	1.8486		5.3468	5.0171
H7	3.2732	2.0923	4.5466	1.0835	5.0171	5.3468		1.8486
H8	3.2732	2.0923	4.5466	1.0835	5.3468	5.0171	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.456
C1	C3	H6	121.456	C2	C1	C3	180.000
C2	C4	H7	121.456	C2	C4	H8	121.456
H5	C3	H6	117.088	H7	C4	H8	117.088

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.163
2	C	0.163
3	C	-0.515
4	C	-0.515
5	H	0.176
6	H	0.176
7	H	0.176
8	H	0.176

<r²>	93.002
(<r²>)^1/2	9.644

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)