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	hartrees
Energy at 0K	-154.704007
Energy at 298.15K	-154.705998
Nuclear repulsion energy	88.494299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3031	3023	0.00
2	A_g	2134	2129	0.00
3	A_g	1440	1437	0.00
4	A_g	877	875	0.00
5	A_u	756	754	0.00
6	B_1u	3033	3026	19.38
7	B_1u	1627	1623	14.01
8	B_1u	1386	1382	0.00
9	B_2g	827	825	0.00
10	B_2g	551	550	0.00
11	B_2u	3099	3091	18.07
12	B_2u	1027	1025	0.01
13	B_2u	217	216	6.40
14	B_3g	3099	3091	0.00
15	B_3g	1003	1001	0.00
16	B_3g	339	338	0.00
17	B_3u	830	828	98.10
18	B_3u	223	222	4.80

Atom	y (Å)	z (Å)
C1	0.000	0.636
C2	0.000	-0.636
C3	0.000	1.960
C4	0.000	-1.960
H5	0.930	2.535
H6	-0.930	2.535
H7	0.930	-2.535
H8	-0.930	-2.535

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2714	1.3242	2.5956	2.1150	2.1150	3.3045	3.3045
C2	1.2714		2.5956	1.3242	3.3045	3.3045	2.1150	2.1150
C3	1.3242	2.5956		3.9199	1.0938	1.0938	4.5903	4.5903
C4	2.5956	1.3242	3.9199		4.5903	4.5903	1.0938	1.0938
H5	2.1150	3.3045	1.0938	4.5903		1.8606	5.0703	5.4009
H6	2.1150	3.3045	1.0938	4.5903	1.8606		5.4009	5.0703
H7	3.3045	2.1150	4.5903	1.0938	5.0703	5.4009		1.8606
H8	3.3045	2.1150	4.5903	1.0938	5.4009	5.0703	1.8606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	H5	121.730
C1	C3	H6	121.730	C2	C1	C3	180.000
C2	C4	H7	121.730	C2	C4	H8	121.730
H5	C3	H6	116.540	H7	C4	H8	116.540

All results from a given calculation for H₂CCCCH₂ (Butatriene)

using model chemistry: BLYP/6-311G*

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	0.066
2	C	0.066
3	C	-0.496
4	C	-0.496
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: BLYP/6-311G*

States and conformations

All results from a given calculation for H₂CCCCH₂ (Butatriene)