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	hartrees
Energy at 0K	-154.706171
Energy at 298.15K	-154.708247
Nuclear repulsion energy	88.018335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3018	0.00
2	A_g	2210	2124	0.00
3	A_g	1484	1426	0.00
4	A_g	887	853	0.00
5	A_u	773	743	0.00
6	B_1u	3142	3020	6.16
7	B_1u	1663	1598	26.17
8	B_1u	1430	1375	2.96
9	B_2g	933	897	0.00
10	B_2g	573	550	0.00
11	B_2u	3238	3113	17.31
12	B_2u	1057	1016	1.47
13	B_2u	214	206	12.17
14	B_3g	3239	3113	0.00
15	B_3g	1032	992	0.00
16	B_3g	336	323	0.00
17	B_3u	936	899	175.61
18	B_3u	232	223	9.23

Atom	y (Å)	z (Å)
C1	0.000	0.642
C2	0.000	-0.642
C3	0.000	1.975
C4	0.000	-1.975
H5	0.929	2.544
H6	-0.929	2.544
H7	0.929	-2.544
H8	-0.929	-2.544

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2836	1.3332	2.6168	2.1168	2.1168	3.3184	3.3184
C2	1.2836		2.6168	1.3332	3.3184	3.3184	2.1168	2.1168
C3	1.3332	2.6168		3.9499	1.0891	1.0891	4.6134	4.6134
C4	2.6168	1.3332	3.9499		4.6134	4.6134	1.0891	1.0891
H5	2.1168	3.3184	1.0891	4.6134		1.8573	5.0879	5.4163
H6	2.1168	3.3184	1.0891	4.6134	1.8573		5.4163	5.0879
H7	3.3184	2.1168	4.6134	1.0891	5.0879	5.4163		1.8573
H8	3.3184	2.1168	4.6134	1.0891	5.4163	5.0879	1.8573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.497
C1	C3	H6	121.497	C2	C1	C3	180.000
C2	C4	H7	121.497	C2	C4	H8	121.497
H5	C3	H6	117.006	H7	C4	H8	117.006

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: B3LYP/LANL2DZ

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	0.080
2	C	0.080
3	C	-0.544
4	C	-0.544
5	H	0.232
6	H	0.232
7	H	0.232
8	H	0.232

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)