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	hartrees
Energy at 0K	-157.213057
Energy at 298.15K	-157.220786
Nuclear repulsion energy	116.067345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	2999	0.00
2	A	3126	2983	0.00
3	A	3042	2903	0.00
4	A	1774	1693	0.00
5	A	1509	1441	0.00
6	A	1430	1365	0.00
7	A	1345	1283	0.00
8	A	1181	1127	0.00
9	A	887	846	0.00
10	A	504	481	0.00
11	A	3094	2953	56.85
12	A	1500	1432	18.69
13	A	1075	1026	0.38
14	A	1006	960	40.74
15	A	248	236	4.49
16	A	173	165	1.09
17	A	3094	2953	0.00
18	A	1501	1432	0.00
19	A	1075	1026	0.00
20	A	757	723	0.00
21	A	226	216	0.00
22	A	3150	3006	94.49
23	A	3124	2982	15.03
24	A	3042	2903	76.96
25	A	1518	1449	23.38
26	A	1430	1365	6.08
27	A	1340	1279	3.30
28	A	1101	1050	3.17
29	A	995	950	15.63
30	A	280	267	1.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	0.000	-0.665	0.000
C3	-1.219	1.528	0.000
C4	1.219	-1.528	0.000
H5	0.958	1.185	0.000
H6	-0.958	-1.185	0.000
H7	-2.134	0.933	0.000
H8	2.134	-0.933	0.000
H9	-1.244	2.182	0.877
H10	-1.244	2.182	-0.877
H11	1.244	-2.182	0.877
H12	1.244	-2.182	-0.877

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3291	1.4937	2.5084	1.0900	2.0831	2.1512	2.6659	2.1494	2.1494	3.2282	3.2282
C2	1.3291		2.5084	1.4937	2.0831	1.0900	2.6659	2.1512	3.2282	3.2282	2.1494	2.1494
C3	1.4937	2.5084		3.9090	2.2033	2.7257	1.0917	4.1593	1.0947	1.0947	4.5387	4.5387
C4	2.5084	1.4937	3.9090		2.7257	2.2033	4.1593	1.0917	4.5387	4.5387	1.0947	1.0947
H5	1.0900	2.0831	2.2033	2.7257		3.0477	3.1022	2.4232	2.5708	2.5708	3.4919	3.4919
H6	2.0831	1.0900	2.7257	2.2033	3.0477		2.4232	3.1022	3.4919	3.4919	2.5708	2.5708
H7	2.1512	2.6659	1.0917	4.1593	3.1022	2.4232		4.6587	1.7674	1.7674	4.6782	4.6782
H8	2.6659	2.1512	4.1593	1.0917	2.4232	3.1022	4.6587		4.6782	4.6782	1.7674	1.7674
H9	2.1494	3.2282	1.0947	4.5387	2.5708	3.4919	1.7674	4.6782		1.7542	5.0238	5.3213
H10	2.1494	3.2282	1.0947	4.5387	2.5708	3.4919	1.7674	4.6782	1.7542		5.3213	5.0238
H11	3.2282	2.1494	4.5387	1.0947	3.4919	2.5708	4.6782	1.7674	5.0238	5.3213		1.7542
H12	3.2282	2.1494	4.5387	1.0947	3.4919	2.5708	4.6782	1.7674	5.3213	5.0238	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.305	C1	C2	H6	118.544
C1	C3	H7	111.675	C1	C3	H9	111.349
C1	C3	H10	111.349	C2	C1	C3	125.305
C2	C1	H5	118.544	C2	C4	H8	111.675
C2	C4	H11	111.349	C2	C4	H12	111.349
C3	C1	H5	116.151	C4	C2	H6	116.151
H7	C3	H9	107.871	H7	C3	H10	107.871
H8	C4	H11	107.871	H8	C4	H12	107.871
H9	C3	H10	106.491	H11	C4	H12	106.491

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

using model chemistry: mPW1PW91/6-311G*

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	-0.188
2	C	-0.188
3	C	-0.683
4	C	-0.683
5	H	0.192
6	H	0.192
7	H	0.224
8	H	0.224
9	H	0.228
10	H	0.228
11	H	0.228
12	H	0.228

<r²>	111.353
(<r²>)^1/2	10.552

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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