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	hartrees
Energy at 0K	-24.608863
Energy at 298.15K	-24.610494
HF Energy	-24.138483
Nuclear repulsion energy	44.299082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3274	3109	0.00
2	A_g	3178	3017	0.00
3	A_g	2170	2060	0.00
4	A_g	1482	1407	0.00
5	A_g	977	927	0.00
6	A_g	876	832	0.00
7	A_g	162	154	0.00
8	A_u	793	753	156.46
9	A_u	758	720	0.52
10	A_u	237	225	4.99
11	B_g	795	754	0.00
12	B_g	471	447	0.00
13	B_u	3274	3108	9.63
14	B_u	3179	3019	6.62
15	B_u	1656	1573	4.35
16	B_u	1416	1345	0.19
17	B_u	1017	965	1.57
18	B_u	191	182	10.17

Atom	x (Å)	y (Å)
C1	0.000	0.657
C2	0.000	-0.657
C3	0.234	1.999
C4	-0.234	-1.999
H5	-0.599	2.712
H6	1.259	2.388
H7	-1.259	-2.388
H8	0.599	-2.712

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.3142	1.3620	2.6663	2.1404	2.1404	3.2952	3.4220
C2	1.3142		2.6663	1.3620	3.4220	3.2952	2.1404	2.1404
C3	1.3620	2.6663		4.0251	1.0964	1.0964	4.6341	4.7251
C4	2.6663	1.3620	4.0251		4.7251	4.6341	1.0964	1.0964
H5	2.1404	3.4220	1.0964	4.7251		1.8859	5.1427	5.5548
H6	2.1404	3.2952	1.0964	4.6341	1.8859		5.3993	5.1427
H7	3.2952	2.1404	4.6341	1.0964	5.1427	5.3993		1.8859
H8	3.4220	2.1404	4.7251	1.0964	5.5548	5.1427	1.8859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	170.105	C1	C3	H5	120.683
C1	C3	H6	120.683	C2	C1	C3	170.105
C2	C4	H7	120.683	C2	C4	H8	120.683
H5	C3	H6	118.633	H7	C4	H8	118.633

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: MP2/CEP-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	-0.176
2	C	-0.176
3	C	-0.240
4	C	-0.240
5	H	0.189
6	H	0.227
7	H	0.227
8	H	0.189

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)