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	hartrees
Energy at 0K	-157.032505
Energy at 298.15K	-157.040239
Nuclear repulsion energy	117.567115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3033	59.73
2	A	3165	3010	8.72
3	A	3059	2909	13.45
4	A	1778	1691	3.45
5	A	1523	1449	6.61
6	A	1444	1373	5.21
7	A	1306	1242	0.09
8	A	1038	987	0.68
9	A	891	848	0.64
10	A	291	277	0.00
11	A	3111	2959	0.00
12	A	1507	1433	0.00
13	A	1069	1016	0.00
14	A	1015	965	0.00
15	A	397	378	0.00
16	A	151	143	0.00
17	A	3112	2959	44.27
18	A	1512	1438	12.72
19	A	1077	1024	0.91
20	A	702	667	38.29
21	A	132	126	1.05
22	A	3169	3014	19.64
23	A	3152	2998	3.10
24	A	3056	2906	42.31
25	A	1515	1441	3.34
26	A	1462	1391	8.36
27	A	1406	1337	2.82
28	A	1172	1115	1.09
29	A	1003	954	15.73
30	A	570	542	7.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.663
C2	0.000	-0.668	0.663
C3	0.000	1.583	-0.521
C4	0.000	-1.583	-0.521
H5	0.000	1.168	1.632
H6	0.000	-1.168	1.632
H7	0.000	1.046	-1.473
H8	0.000	-1.046	-1.473
H9	-0.879	2.240	-0.507
H10	0.879	2.240	-0.507
H11	0.879	-2.240	-0.507
H12	-0.879	-2.240	-0.507

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3361	1.4959	2.5431	1.0904	2.0763	2.1690	2.7385	2.1478	2.1478	3.2555	3.2555
C2	1.3361		2.5431	1.4959	2.0763	1.0904	2.7385	2.1690	3.2555	3.2555	2.1478	2.1478
C3	1.4959	2.5431		3.1658	2.1919	3.4932	1.0932	2.7960	1.0978	1.0978	3.9225	3.9225
C4	2.5431	1.4959	3.1658		3.4932	2.1919	2.7960	1.0932	3.9225	3.9225	1.0978	1.0978
H5	1.0904	2.0763	2.1919	3.4932		2.3368	3.1070	3.8134	2.5488	2.5488	4.1188	4.1188
H6	2.0763	1.0904	3.4932	2.1919	2.3368		3.8134	3.1070	4.1188	4.1188	2.5488	2.5488
H7	2.1690	2.7385	1.0932	2.7960	3.1070	3.8134		2.0919	1.7695	1.7695	3.5357	3.5357
H8	2.7385	2.1690	2.7960	1.0932	3.8134	3.1070	2.0919		3.5357	3.5357	1.7695	1.7695
H9	2.1478	3.2555	1.0978	3.9225	2.5488	4.1188	1.7695	3.5357		1.7590	4.8124	4.4795
H10	2.1478	3.2555	1.0978	3.9225	2.5488	4.1188	1.7695	3.5357	1.7590		4.4795	4.8124
H11	3.2555	2.1478	3.9225	1.0978	4.1188	2.5488	3.5357	1.7695	4.8124	4.4795		1.7590
H12	3.2555	2.1478	3.9225	1.0978	4.1188	2.5488	3.5357	1.7695	4.4795	4.8124	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.702	C1	C2	H6	117.316
C1	C3	H7	112.880	C1	C3	H9	110.872
C1	C3	H10	110.872	C2	C1	C3	127.702
C2	C1	H5	117.316	C2	C4	H8	112.880
C2	C4	H11	110.872	C2	C4	H12	110.872
C3	C1	H5	114.982	C4	C2	H6	114.982
H7	C3	H9	107.727	H7	C3	H10	107.727
H8	C4	H11	107.727	H8	C4	H12	107.727
H9	C3	H10	106.480	H11	C4	H12	106.480

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.126
2	C	-0.126
3	C	-0.562
4	C	-0.562
5	H	0.151
6	H	0.151
7	H	0.176
8	H	0.176
9	H	0.180
10	H	0.180
11	H	0.180
12	H	0.180

<r²>	98.882
(<r²>)^1/2	9.944

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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