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	hartrees
Energy at 0K	-157.034052
Energy at 298.15K	-157.041658
Nuclear repulsion energy	117.019070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	3049	58.93
2	A	3051	3023	10.02
3	A	2957	2930	14.58
4	A	1686	1671	5.11
5	A	1445	1432	6.41
6	A	1364	1351	6.31
7	A	1251	1240	0.11
8	A	992	983	0.76
9	A	856	848	0.51
10	A	279	277	0.01
11	A	3001	2974	0.00
12	A	1430	1417	0.00
13	A	1016	1007	0.00
14	A	966	957	0.00
15	A	384	381	0.00
16	A	140	138	0.00
17	A	3001	2974	43.20
18	A	1434	1421	14.49
19	A	1022	1013	1.74
20	A	670	664	42.22
21	A	124	123	1.17
22	A	3058	3030	19.90
23	A	3040	3012	2.75
24	A	2955	2928	42.90
25	A	1438	1425	4.41
26	A	1388	1375	12.55
27	A	1337	1324	0.76
28	A	1119	1108	0.38
29	A	964	955	20.01
30	A	554	549	7.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	0.666
C2	0.000	-0.672	0.666
C3	0.000	1.589	-0.523
C4	0.000	-1.589	-0.523
H5	0.000	1.173	1.641
H6	0.000	-1.173	1.641
H7	0.000	1.051	-1.481
H8	0.000	-1.051	-1.481
H9	-0.883	2.251	-0.509
H10	0.883	2.251	-0.509
H11	0.883	-2.251	-0.509
H12	-0.883	-2.251	-0.509

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3437	1.5013	2.5543	1.0966	2.0871	2.1798	2.7522	2.1574	2.1574	3.2716	3.2716
C2	1.3437		2.5543	1.5013	2.0871	1.0966	2.7522	2.1798	3.2716	3.2716	2.1574	2.1574
C3	1.5013	2.5543		3.1781	2.2033	3.5090	1.0990	2.8080	1.1037	1.1037	3.9403	3.9403
C4	2.5543	1.5013	3.1781		3.5090	2.2033	2.8080	1.0990	3.9403	3.9403	1.1037	1.1037
H5	1.0966	2.0871	2.2033	3.5090		2.3468	3.1242	3.8330	2.5621	2.5621	4.1388	4.1388
H6	2.0871	1.0966	3.5090	2.2033	2.3468		3.8330	3.1242	4.1388	4.1388	2.5621	2.5621
H7	2.1798	2.7522	1.0990	2.8080	3.1242	3.8330		2.1011	1.7790	1.7790	3.5530	3.5530
H8	2.7522	2.1798	2.8080	1.0990	3.8330	3.1242	2.1011		3.5530	3.5530	1.7790	1.7790
H9	2.1574	3.2716	1.1037	3.9403	2.5621	4.1388	1.7790	3.5530		1.7663	4.8360	4.5019
H10	2.1574	3.2716	1.1037	3.9403	2.5621	4.1388	1.7790	3.5530	1.7663		4.5019	4.8360
H11	3.2716	2.1574	3.9403	1.1037	4.1388	2.5621	3.5530	1.7790	4.8360	4.5019		1.7663
H12	3.2716	2.1574	3.9403	1.1037	4.1388	2.5621	3.5530	1.7790	4.5019	4.8360	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.657	C1	C2	H6	117.217
C1	C3	H7	113.004	C1	C3	H9	110.894
C1	C3	H10	110.894	C2	C1	C3	127.657
C2	C1	H5	117.217	C2	C4	H8	113.004
C2	C4	H11	110.894	C2	C4	H12	110.894
C3	C1	H5	115.127	C4	C2	H6	115.127
H7	C3	H9	107.732	H7	C3	H10	107.732
H8	C4	H11	107.732	H8	C4	H12	107.732
H9	C3	H10	106.284	H11	C4	H12	106.284

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

using model chemistry: PBEPBE/6-311G**

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	-0.151
2	C	-0.151
3	C	-0.325
4	C	-0.325
5	H	0.100
6	H	0.100
7	H	0.115
8	H	0.115
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130

<r²>	100.022
(<r²>)^1/2	10.001

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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