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	hartrees
Energy at 0K	-154.577783
Energy at 298.15K	-154.579795
Nuclear repulsion energy	88.686770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3048	3027	0.00
2	A_g	2148	2133	0.00
3	A_g	1413	1403	0.00
4	A_g	884	878	0.00
5	A_u	755	750	0.00
6	B_1u	3051	3030	6.15
7	B_1u	1638	1627	19.45
8	B_1u	1362	1352	0.38
9	B_2g	838	832	0.00
10	B_2g	556	552	0.00
11	B_2u	3123	3101	4.48
12	B_2u	1003	997	0.40
13	B_2u	217	215	7.08
14	B_3g	3123	3102	0.00
15	B_3g	980	973	0.00
16	B_3g	339	337	0.00
17	B_3u	842	836	92.43
18	B_3u	223	222	5.79

Atom	y (Å)	z (Å)
C1	0.000	0.635
C2	0.000	-0.635
C3	0.000	1.955
C4	0.000	-1.955
H5	0.932	2.526
H6	-0.932	2.526
H7	0.932	-2.526
H8	-0.932	-2.526

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2705	1.3202	2.5906	2.1076	2.1076	3.2954	3.2954
C2	1.2705		2.5906	1.3202	3.2954	3.2954	2.1076	2.1076
C3	1.3202	2.5906		3.9108	1.0925	1.0925	4.5769	4.5769
C4	2.5906	1.3202	3.9108		4.5769	4.5769	1.0925	1.0925
H5	2.1076	3.2954	1.0925	4.5769		1.8639	5.0512	5.3841
H6	2.1076	3.2954	1.0925	4.5769	1.8639		5.3841	5.0512
H7	3.2954	2.1076	4.5769	1.0925	5.0512	5.3841		1.8639
H8	3.2954	2.1076	4.5769	1.0925	5.3841	5.0512	1.8639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.459
C1	C3	H6	121.459	C2	C1	C3	180.000
C2	C4	H7	121.459	C2	C4	H8	121.459
H5	C3	H6	117.083	H7	C4	H8	117.083

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: PBEPBE/cc-pVTZ

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	0.091
2	C	0.091
3	C	-0.335
4	C	-0.335
5	H	0.122
6	H	0.122
7	H	0.122
8	H	0.122

<r²>	93.848
(<r²>)^1/2	9.688

All results from a given calculation for H2CCCCH2 (Butatriene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)