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	hartrees
Energy at 0K	-156.138036
Energy at 298.15K	-156.145756
Nuclear repulsion energy	116.694813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3064	55.61
2	A	3070	3042	2.06
3	A	2971	2943	10.68
4	A	1688	1673	2.04
5	A	1515	1502	8.98
6	A	1419	1406	11.13
7	A	1290	1279	0.75
8	A	1022	1012	1.96
9	A	854	846	0.65
10	A	302	299	0.06
11	A	3015	2987	0.00
12	A	1506	1492	0.00
13	A	1061	1051	0.00
14	A	980	971	0.00
15	A	381	378	0.00
16	A	164	162	0.00
17	A	3016	2988	38.30
18	A	1510	1496	16.65
19	A	1063	1053	0.07
20	A	682	676	53.79
21	A	126	124	1.35
22	A	3074	3046	16.80
23	A	3053	3026	0.17
24	A	2968	2941	33.47
25	A	1506	1493	5.66
26	A	1421	1408	8.66
27	A	1399	1386	0.22
28	A	1147	1137	4.52
29	A	965	956	18.34
30	A	569	564	9.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.673	0.677
C2	0.000	-0.673	0.677
C3	0.000	1.584	-0.531
C4	0.000	-1.584	-0.531
H5	0.000	1.190	1.646
H6	0.000	-1.190	1.646
H7	0.000	1.020	-1.477
H8	0.000	-1.020	-1.477
H9	-0.890	2.242	-0.521
H10	0.890	2.242	-0.521
H11	0.890	-2.242	-0.521
H12	-0.890	-2.242	-0.521

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3466	1.5128	2.5604	1.0984	2.1003	2.1818	2.7400	2.1656	2.1656	3.2755	3.2755
C2	1.3466		2.5604	1.5128	2.1003	1.0984	2.7400	2.1818	3.2755	3.2755	2.1656	2.1656
C3	1.5128	2.5604		3.1688	2.2125	3.5265	1.1018	2.7712	1.1071	1.1071	3.9290	3.9290
C4	2.5604	1.5128	3.1688		3.5265	2.2125	2.7712	1.1018	3.9290	3.9290	1.1071	1.1071
H5	1.0984	2.1003	2.2125	3.5265		2.3798	3.1280	3.8262	2.5685	2.5685	4.1557	4.1557
H6	2.1003	1.0984	3.5265	2.2125	2.3798		3.8262	3.1280	4.1557	4.1557	2.5685	2.5685
H7	2.1818	2.7400	1.1018	2.7712	3.1280	3.8262		2.0403	1.7891	1.7891	3.5144	3.5144
H8	2.7400	2.1818	2.7712	1.1018	3.8262	3.1280	2.0403		3.5144	3.5144	1.7891	1.7891
H9	2.1656	3.2755	1.1071	3.9290	2.5685	4.1557	1.7891	3.5144		1.7805	4.8253	4.4848
H10	2.1656	3.2755	1.1071	3.9290	2.5685	4.1557	1.7891	3.5144	1.7805		4.4848	4.8253
H11	3.2755	2.1656	3.9290	1.1071	4.1557	2.5685	3.5144	1.7891	4.8253	4.4848		1.7805
H12	3.2755	2.1656	3.9290	1.1071	4.1557	2.5685	3.5144	1.7891	4.4848	4.8253	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.032	C1	C2	H6	118.056
C1	C3	H7	112.164	C1	C3	H9	110.541
C1	C3	H10	110.541	C2	C1	C3	127.032
C2	C1	H5	118.056	C2	C4	H8	112.164
C2	C4	H11	110.541	C2	C4	H12	110.541
C3	C1	H5	114.912	C4	C2	H6	114.912
H7	C3	H9	108.178	H7	C3	H10	108.178
H8	C4	H11	108.178	H8	C4	H12	108.178
H9	C3	H10	107.058	H11	C4	H12	107.058

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (Z)-)

using model chemistry: PBEPBE/3-21G

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	-0.175
2	C	-0.175
3	C	-0.656
4	C	-0.656
5	H	0.189
6	H	0.189
7	H	0.212
8	H	0.212
9	H	0.216
10	H	0.216
11	H	0.216
12	H	0.216

<r²>	99.755
(<r²>)^1/2	9.988

All results from a given calculation for CH3CHCHCH3 (2-Butene, (Z)-)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for CH₃CHCHCH₃ (2-Butene, (Z)-)