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	hartrees
Energy at 0K	-157.201692
Energy at 298.15K	-157.209371
Nuclear repulsion energy	116.490349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3051	96.35
2	A	3145	3023	8.50
3	A	3029	2912	18.25
4	A	1734	1667	5.40
5	A	1521	1462	12.36
6	A	1447	1391	16.10
7	A	1309	1259	0.76
8	A	1038	998	1.62
9	A	873	839	1.12
10	A	288	277	0.14
11	A	3091	2972	0.00
12	A	1510	1451	0.00
13	A	1082	1040	0.00
14	A	1023	983	0.00
15	A	399	384	0.00
16	A	127	122	0.00
17	A	3093	2973	75.26
18	A	1515	1457	24.00
19	A	1080	1038	0.74
20	A	714	686	67.23
21	A	117	112	1.41
22	A	3145	3023	33.96
23	A	3127	3006	1.17
24	A	3026	2909	53.60
25	A	1513	1455	11.39
26	A	1447	1391	10.24
27	A	1418	1363	0.02
28	A	1169	1124	1.94
29	A	998	959	19.70
30	A	572	550	8.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.677	0.670
C2	0.000	-0.677	0.670
C3	0.000	1.604	-0.527
C4	0.000	-1.604	-0.527
H5	0.000	1.179	1.641
H6	0.000	-1.179	1.641
H7	0.000	1.065	-1.480
H8	0.000	-1.065	-1.480
H9	-0.883	2.259	-0.510
H10	0.883	2.259	-0.510
H11	0.883	-2.259	-0.510
H12	-0.883	-2.259	-0.510

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3531	1.5140	2.5753	1.0929	2.0941	2.1850	2.7668	2.1622	2.1622	3.2845	3.2845
C2	1.3531		2.5753	1.5140	2.0941	1.0929	2.7668	2.1850	3.2845	3.2845	2.1622	2.1622
C3	1.5140	2.5753		3.2071	2.2087	3.5273	1.0950	2.8333	1.1000	1.1000	3.9621	3.9621
C4	2.5753	1.5140	3.2071		3.5273	2.2087	2.8333	1.0950	3.9621	3.9621	1.1000	1.1000
H5	1.0929	2.0941	2.2087	3.5273		2.3583	3.1228	3.8436	2.5630	2.5630	4.1500	4.1500
H6	2.0941	1.0929	3.5273	2.2087	2.3583		3.8436	3.1228	4.1500	4.1500	2.5630	2.5630
H7	2.1850	2.7668	1.0950	2.8333	3.1228	3.8436		2.1291	1.7744	1.7744	3.5731	3.5731
H8	2.7668	2.1850	2.8333	1.0950	3.8436	3.1228	2.1291		3.5731	3.5731	1.7744	1.7744
H9	2.1622	3.2845	1.1000	3.9621	2.5630	4.1500	1.7744	3.5731		1.7667	4.8507	4.5176
H10	2.1622	3.2845	1.1000	3.9621	2.5630	4.1500	1.7744	3.5731	1.7667		4.5176	4.8507
H11	3.2845	2.1622	3.9621	1.1000	4.1500	2.5630	3.5731	1.7744	4.8507	4.5176		1.7667
H12	3.2845	2.1622	3.9621	1.1000	4.1500	2.5630	3.5731	1.7744	4.5176	4.8507	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.754	C1	C2	H6	117.378
C1	C3	H7	112.759	C1	C3	H9	110.622
C1	C3	H10	110.622	C2	C1	C3	127.754
C2	C1	H5	117.378	C2	C4	H8	112.759
C2	C4	H11	110.622	C2	C4	H12	110.622
C3	C1	H5	114.868	C4	C2	H6	114.868
H7	C3	H9	107.878	H7	C3	H10	107.878
H8	C4	H11	107.878	H8	C4	H12	107.878
H9	C3	H10	106.846	H11	C4	H12	106.846

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

using model chemistry: B3LYP/SDD

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	-0.129
2	C	-0.129
3	C	-0.680
4	C	-0.680
5	H	0.189
6	H	0.189
7	H	0.205
8	H	0.205
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207

<r²>	100.620
(<r²>)^1/2	10.031

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

using model chemistry: B3LYP/SDD

States and conformations

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