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	hartrees
Energy at 0K	-157.297020
Energy at 298.15K
Nuclear repulsion energy	117.272284

Atom	x (Å)	y (Å)	z (Å)
C1	1.725	-0.245	-0.292
C2	0.537	0.519	0.306
C3	-0.721	-0.296	0.336
C4	-1.856	0.018	-0.277
H5	-0.671	-1.220	0.905
H6	1.531	-0.517	-1.329
H7	2.632	0.359	-0.264
H8	1.921	-1.165	0.262
H9	0.791	0.819	1.327
H10	0.364	1.438	-0.256
H11	-1.954	0.927	-0.859
H12	-2.728	-0.619	-0.220

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5338	2.5264	3.5905	2.8505	1.0901	1.0902	1.0910	2.1510	2.1655	3.9023	4.4692
C2	1.5338		1.4996	2.5133	2.2006	2.1762	2.1771	2.1795	1.0945	1.0916	2.7798	3.4974
C3	2.5264	1.4996		1.3267	1.0869	2.8098	3.4693	2.7823	2.1246	2.1294	2.1068	2.1068
C4	3.5905	2.5133	1.3267		2.0816	3.5864	4.5009	3.9936	3.1972	2.6350	1.0833	1.0814
H5	2.8505	2.2006	1.0869	2.0816		3.2148	3.8434	2.6709	2.5444	3.0800	3.0601	2.4201
H6	1.0901	2.1762	2.8098	3.5864	3.2148		1.7654	1.7613	3.0646	2.5178	3.8012	4.4020
H7	1.0902	2.1771	3.4693	4.5009	3.8434	1.7654		1.7619	2.4766	2.5125	4.6591	5.4488
H8	1.0910	2.1795	2.7823	3.9936	2.6709	1.7613	1.7619		2.5191	3.0771	4.5430	4.7050
H9	2.1510	1.0945	2.1246	3.1972	2.5444	3.0646	2.4766	2.5191		1.7536	3.5107	4.1043
H10	2.1655	1.0916	2.1294	2.6350	3.0800	2.5178	2.5125	3.0771	1.7536		2.4483	3.7135
H11	3.9023	2.7798	2.1068	1.0833	3.0601	3.8012	4.6591	4.5430	3.5107	2.4483		1.8428
H12	4.4692	3.4974	2.1068	1.0814	2.4201	4.4020	5.4488	4.7050	4.1043	3.7135	1.8428

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.783	C1	C2	H9	108.698
C1	C2	H10	109.995	C2	C1	H6	110.941
C2	C1	H7	111.002	C2	C1	H8	111.146
C2	C3	C4	125.455	C2	C3	H5	115.684
C3	C2	H9	108.979	C3	C2	H10	109.521
C3	C4	H11	121.569	C3	C4	H12	121.726
C4	C3	H5	118.858	H6	C1	H7	108.136
H6	C1	H8	107.718	H7	C1	H8	107.753
H9	C2	H10	106.671	H11	C4	H12	116.705

Number	Element	Mulliken
1	C	-0.901
2	C	-0.276
3	C	-0.375
4	C	-0.940
5	H	0.427
6	H	0.282
7	H	0.300
8	H	0.239
9	H	0.266
10	H	0.288
11	H	0.309
12	H	0.380

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: B3LYP/aug-cc-pVQZ

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
	0.409	0.069	0.106	0.428
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	103.043
(<r²>)^1/2	10.151

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)