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	hartrees
Energy at 0K	-153.744598
Energy at 298.15K	-153.746994
Nuclear repulsion energy	89.974403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3277	2977	0.00
2	A_g	2350	2136	0.00
3	A_g	1592	1446	0.00
4	A_g	955	868	0.00
5	A_u	833	757	0.00
6	B_1u	3279	2979	6.22
7	B_1u	1803	1638	39.02
8	B_1u	1516	1377	0.60
9	B_2g	1027	933	0.00
10	B_2g	629	572	0.00
11	B_2u	3358	3051	3.43
12	B_2u	1130	1027	4.05
13	B_2u	249	226	9.08
14	B_3g	3358	3051	0.00
15	B_3g	1115	1013	0.00
16	B_3g	425	386	0.00
17	B_3u	1030	936	104.94
18	B_3u	247	224	9.61

Atom	y (Å)	z (Å)
C1	0.000	0.629
C2	0.000	-0.629
C3	0.000	1.929
C4	0.000	-1.929
H5	0.919	2.484
H6	-0.919	2.484
H7	0.919	-2.484
H8	-0.919	-2.484

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2587	1.2992	2.5579	2.0699	2.0699	3.2461	3.2461
C2	1.2587		2.5579	1.2992	3.2461	3.2461	2.0699	2.0699
C3	1.2992	2.5579		3.8571	1.0741	1.0741	4.5071	4.5071
C4	2.5579	1.2992	3.8571		4.5071	4.5071	1.0741	1.0741
H5	2.0699	3.2461	1.0741	4.5071		1.8388	4.9677	5.2971
H6	2.0699	3.2461	1.0741	4.5071	1.8388		5.2971	4.9677
H7	3.2461	2.0699	4.5071	1.0741	4.9677	5.2971		1.8388
H8	3.2461	2.0699	4.5071	1.0741	5.2971	4.9677	1.8388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.130
C1	C3	H6	121.130	C2	C1	C3	180.000
C2	C4	H7	121.130	C2	C4	H8	121.130
H5	C3	H6	117.739	H7	C4	H8	117.739

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: HF/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	0.096
2	C	0.096
3	C	-0.420
4	C	-0.420
5	H	0.162
6	H	0.162
7	H	0.162
8	H	0.162

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2CCCCH2 (Butatriene)

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

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)