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	hartrees
Energy at 0K	-153.648335
Energy at 298.15K	-153.650750
Nuclear repulsion energy	89.079890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3326	2994	0.00
2	A_g	2378	2142	0.00
3	A_g	1612	1451	0.00
4	A_g	945	851	0.00
5	A_u	842	758	0.00
6	B_1u	3327	2996	13.90
7	B_1u	1794	1615	46.96
8	B_1u	1544	1390	0.05
9	B_2g	1075	968	0.00
10	B_2g	646	581	0.00
11	B_2u	3427	3086	19.38
12	B_2u	1157	1042	0.04
13	B_2u	248	223	15.55
14	B_3g	3427	3086	0.00
15	B_3g	1144	1030	0.00
16	B_3g	426	383	0.00
17	B_3u	1077	969	160.85
18	B_3u	255	230	13.39

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.952
C4	0.000	-1.952
H5	0.918	2.511
H6	-0.918	2.511
H7	0.918	-2.511
H8	-0.918	-2.511

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2728	1.3155	2.5884	2.0870	2.0870	3.2783	3.2783
C2	1.2728		2.5884	1.3155	3.2783	3.2783	2.0870	2.0870
C3	1.3155	2.5884		3.9039	1.0746	1.0746	4.5562	4.5562
C4	2.5884	1.3155	3.9039		4.5562	4.5562	1.0746	1.0746
H5	2.0870	3.2783	1.0746	4.5562		1.8357	5.0216	5.3466
H6	2.0870	3.2783	1.0746	4.5562	1.8357		5.3466	5.0216
H7	3.2783	2.0870	4.5562	1.0746	5.0216	5.3466		1.8357
H8	3.2783	2.0870	4.5562	1.0746	5.3466	5.0216	1.8357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.336
C1	C3	H6	121.336	C2	C1	C3	180.000
C2	C4	H7	121.336	C2	C4	H8	121.336
H5	C3	H6	117.327	H7	C4	H8	117.327

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: HF/SDD

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	0.053
2	C	0.053
3	C	-0.482
4	C	-0.482
5	H	0.215
6	H	0.215
7	H	0.215
8	H	0.215

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)