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	hartrees
Energy at 0K	-157.003115
Energy at 298.15K	-157.010743
Nuclear repulsion energy	116.952252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3056	53.46
2	A	3063	3031	6.91
3	A	2962	2932	13.78
4	A	1694	1676	4.04
5	A	1444	1430	4.43
6	A	1361	1347	3.56
7	A	1252	1239	0.03
8	A	990	979	0.66
9	A	858	849	0.38
10	A	278	275	0.00
11	A	3012	2981	0.00
12	A	1427	1413	0.00
13	A	1012	1002	0.00
14	A	973	963	0.00
15	A	387	383	0.00
16	A	149	147	0.00
17	A	3012	2981	35.51
18	A	1433	1418	9.05
19	A	1026	1015	0.88
20	A	674	667	28.68
21	A	135	134	1.02
22	A	3069	3037	17.09
23	A	3051	3020	1.92
24	A	2960	2930	38.10
25	A	1437	1422	1.75
26	A	1387	1373	10.70
27	A	1332	1318	2.08
28	A	1120	1108	0.50
29	A	966	956	18.02
30	A	550	545	7.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	0.665
C2	0.000	-0.672	0.665
C3	0.000	1.591	-0.522
C4	0.000	-1.591	-0.522
H5	0.000	1.177	1.640
H6	0.000	-1.177	1.640
H7	0.000	1.053	-1.482
H8	0.000	-1.053	-1.482
H9	-0.883	2.255	-0.509
H10	0.883	2.255	-0.509
H11	0.883	-2.255	-0.509
H12	-0.883	-2.255	-0.509

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3439	1.5013	2.5554	1.0974	2.0896	2.1805	2.7540	2.1594	2.1594	3.2746	3.2746
C2	1.3439		2.5554	1.5013	2.0896	1.0974	2.7540	2.1805	3.2746	3.2746	2.1594	2.1594
C3	1.5013	2.5554		3.1818	2.2011	3.5117	1.1002	2.8127	1.1051	1.1051	3.9457	3.9457
C4	2.5554	1.5013	3.1818		3.5117	2.2011	2.8127	1.1002	3.9457	3.9457	1.1051	1.1051
H5	1.0974	2.0896	2.2011	3.5117		2.3530	3.1239	3.8359	2.5608	2.5608	4.1434	4.1434
H6	2.0896	1.0974	3.5117	2.2011	2.3530		3.8359	3.1239	4.1434	4.1434	2.5608	2.5608
H7	2.1805	2.7540	1.1002	2.8127	3.1239	3.8359		2.1059	1.7809	1.7809	3.5592	3.5592
H8	2.7540	2.1805	2.8127	1.1002	3.8359	3.1239	2.1059		3.5592	3.5592	1.7809	1.7809
H9	2.1594	3.2746	1.1051	3.9457	2.5608	4.1434	1.7809	3.5592		1.7669	4.8430	4.5092
H10	2.1594	3.2746	1.1051	3.9457	2.5608	4.1434	1.7809	3.5592	1.7669		4.5092	4.8430
H11	3.2746	2.1594	3.9457	1.1051	4.1434	2.5608	3.5592	1.7809	4.8430	4.5092		1.7669
H12	3.2746	2.1594	3.9457	1.1051	4.1434	2.5608	3.5592	1.7809	4.5092	4.8430	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.742	C1	C2	H6	117.374
C1	C3	H7	112.986	C1	C3	H9	110.975
C1	C3	H10	110.975	C2	C1	C3	127.742
C2	C1	H5	117.374	C2	C4	H8	112.986
C2	C4	H11	110.975	C2	C4	H12	110.975
C3	C1	H5	114.885	C4	C2	H6	114.885
H7	C3	H9	107.718	H7	C3	H10	107.718
H8	C4	H11	107.718	H8	C4	H12	107.718
H9	C3	H10	106.157	H11	C4	H12	106.157

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.031
2	C	-0.031
3	C	-0.462
4	C	-0.462
5	H	0.088
6	H	0.088
7	H	0.131
8	H	0.131
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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