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	hartrees
Energy at 0K	-27.350146
Energy at 298.15K	-27.357739
Nuclear repulsion energy	65.539198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3059	125.47
2	A	3134	3035	6.07
3	A	3024	2928	21.23
4	A	1728	1673	5.06
5	A	1507	1459	11.15
6	A	1437	1392	9.42
7	A	1286	1246	0.50
8	A	1028	996	1.45
9	A	868	841	1.04
10	A	290	281	0.13
11	A	3078	2981	0.00
12	A	1495	1448	0.00
13	A	1064	1031	0.00
14	A	1010	978	0.00
15	A	377	365	0.00
16	A	115	111	0.00
17	A	3080	2982	115.87
18	A	1502	1454	23.52
19	A	1071	1037	2.49
20	A	707	685	79.46
21	A	105	102	1.26
22	A	3131	3032	47.78
23	A	3105	3007	0.14
24	A	3020	2925	76.69
25	A	1498	1451	8.68
26	A	1436	1391	6.97
27	A	1401	1356	1.60
28	A	1158	1121	1.60
29	A	987	955	18.32
30	A	555	538	9.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.686	0.707
C2	0.000	-0.686	0.707
C3	0.000	1.610	-0.511
C4	0.000	-1.610	-0.511
H5	0.000	1.194	1.681
H6	0.000	-1.194	1.681
H7	0.000	1.059	-1.465
H8	0.000	-1.059	-1.465
H9	-0.889	2.270	-0.500
H10	0.889	2.270	-0.500
H11	0.889	-2.270	-0.500
H12	-0.889	-2.270	-0.500

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3725	1.5290	2.5995	1.0987	2.1178	2.2039	2.7865	2.1808	2.1808	3.3148	3.3148
C2	1.3725		2.5995	1.5290	2.1178	1.0987	2.7865	2.2039	3.3148	3.3148	2.1808	2.1808
C3	1.5290	2.5995		3.2201	2.2317	3.5596	1.1014	2.8346	1.1073	1.1073	3.9809	3.9809
C4	2.5995	1.5290	3.2201		3.5596	2.2317	2.8346	1.1014	3.9809	3.9809	1.1073	1.1073
H5	1.0987	2.1178	2.2317	3.5596		2.3883	3.1492	3.8700	2.5895	2.5895	4.1892	4.1892
H6	2.1178	1.0987	3.5596	2.2317	2.3883		3.8700	3.1492	4.1892	4.1892	2.5895	2.5895
H7	2.2039	2.7865	1.1014	2.8346	3.1492	3.8700		2.1185	1.7857	1.7857	3.5788	3.5788
H8	2.7865	2.2039	2.8346	1.1014	3.8700	3.1492	2.1185		3.5788	3.5788	1.7857	1.7857
H9	2.1808	3.3148	1.1073	3.9809	2.5895	4.1892	1.7857	3.5788		1.7777	4.8763	4.5407
H10	2.1808	3.3148	1.1073	3.9809	2.5895	4.1892	1.7857	3.5788	1.7777		4.5407	4.8763
H11	3.3148	2.1808	3.9809	1.1073	4.1892	2.5895	3.5788	1.7857	4.8763	4.5407		1.7777
H12	3.3148	2.1808	3.9809	1.1073	4.1892	2.5895	3.5788	1.7857	4.5407	4.8763	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.172	C1	C2	H6	117.534
C1	C3	H7	112.820	C1	C3	H9	110.609
C1	C3	H10	110.609	C2	C1	C3	127.172
C2	C1	H5	117.534	C2	C4	H8	112.820
C2	C4	H11	110.609	C2	C4	H12	110.609
C3	C1	H5	115.294	C4	C2	H6	115.294
H7	C3	H9	107.893	H7	C3	H10	107.893
H8	C4	H11	107.893	H8	C4	H12	107.893
H9	C3	H10	106.776	H11	C4	H12	106.776

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

using model chemistry: B3LYP/CEP-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	-0.219
2	C	-0.219
3	C	-0.432
4	C	-0.432
5	H	0.215
6	H	0.215
7	H	0.158
8	H	0.158
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139

<r²>	86.609
(<r²>)^1/2	9.306

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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