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	hartrees
Energy at 0K	-155.913785
Energy at 298.15K	-155.907693
Nuclear repulsion energy	102.250143

Atom	x (Å)	y (Å)	z (Å)
C1	-0.681	1.830	0.000
C2	0.000	0.714	0.000
C3	0.679	-0.404	0.000
C4	0.072	-1.782	0.000
H5	-0.978	2.317	0.928
H6	-0.978	2.317	-0.928
H7	1.770	-0.346	0.000
H8	-1.020	-1.734	0.000
H9	0.393	-2.349	-0.883
H10	0.393	-2.349	0.883

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3075	2.6162	3.6900	1.0890	1.0890	3.2780	3.5804	4.4049	4.4049
C2	1.3075		1.3087	2.4975	2.0944	2.0944	2.0632	2.6526	3.2125	3.2125
C3	2.6162	1.3087		1.5059	3.3188	3.3188	1.0918	2.1582	2.1552	2.1552
C4	3.6900	2.4975	1.5059		4.3323	4.3323	2.2235	1.0934	1.0975	1.0975
H5	1.0890	2.0944	3.3188	4.3323		1.8554	3.9377	4.1565	5.1900	4.8642
H6	1.0890	2.0944	3.3188	4.3323	1.8554		3.9377	4.1565	4.8642	5.1900
H7	3.2780	2.0632	1.0918	2.2235	3.9377	3.9377		3.1162	2.5857	2.5857
H8	3.5804	2.6526	2.1582	1.0934	4.1565	4.1565	3.1162		1.7767	1.7767
H9	4.4049	3.2125	2.1552	1.0975	5.1900	4.8642	2.5857	1.7767		1.7656
H10	4.4049	3.2125	2.1552	1.0975	4.8642	5.1900	2.5857	1.7767	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.863	C2	C1	H5	121.581
C2	C1	H6	121.581	C2	C3	C4	124.934
C2	C3	H7	118.238	C3	C4	H8	111.274
C3	C4	H9	110.780	C3	C4	H10	110.780
C4	C3	H7	116.827	H5	C1	H6	116.838
H8	C4	H9	108.378	H8	C4	H10	108.378
H9	C4	H10	107.109

Number	Element	Mulliken	ESP
1	C	-0.576	-0.467
2	C	0.331	0.069
3	C	-0.323	-0.173
4	C	-0.537	-0.163
5	H	0.186	0.191
6	H	0.186	0.191
7	H	0.181	0.128
8	H	0.187	0.085
9	H	0.182	0.069
10	H	0.182	0.069

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)

using model chemistry: B3PW91/6-31G*

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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	x	y	z	Total
	0.060	-0.410	0.000	0.414
CHELPG
AIM
ESP	0.046	-0.373	0.000	0.375

<r²>	98.356
(<r²>)^1/2	9.917

All results from a given calculation for CH2CCHCH3 (1,2-Butadiene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₂CCHCH₃ (1,2-Butadiene)