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	hartrees
Energy at 0K	-157.175446
Energy at 298.15K	-157.183164
Nuclear repulsion energy	115.499799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3136	3026	0.00
2	A	3122	3013	0.00
3	A	3027	2921	0.00
4	A	1764	1702	0.00
5	A	1455	1404	0.00
6	A	1391	1342	0.00
7	A	1314	1268	0.00
8	A	1163	1122	0.00
9	A	878	847	0.00
10	A	499	482	0.00
11	A	3089	2981	39.33
12	A	1447	1396	13.63
13	A	1052	1015	0.19
14	A	997	962	28.46
15	A	248	239	3.41
16	A	179	172	1.55
17	A	3090	2982	0.00
18	A	1447	1397	0.00
19	A	1050	1013	0.00
20	A	752	726	0.00
21	A	232	224	0.00
22	A	3141	3031	76.33
23	A	3121	3012	6.21
24	A	3027	2921	71.00
25	A	1464	1413	18.47
26	A	1390	1342	1.96
27	A	1305	1259	5.22
28	A	1097	1059	5.09
29	A	974	940	16.94
30	A	276	266	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	0.000
C2	0.000	-0.669	0.000
C3	-1.221	1.535	0.000
C4	1.221	-1.535	0.000
H5	0.967	1.191	0.000
H6	-0.967	-1.191	0.000
H7	-2.144	0.936	0.000
H8	2.144	-0.936	0.000
H9	-1.243	2.196	0.884
H10	-1.243	2.196	-0.884
H11	1.243	-2.196	0.884
H12	1.243	-2.196	-0.884

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3376	1.4964	2.5189	1.0987	2.0962	2.1608	2.6782	2.1582	2.1582	3.2453	3.2453
C2	1.3376		2.5189	1.4964	2.0962	1.0987	2.6782	2.1608	3.2453	3.2453	2.1582	2.1582
C3	1.4964	2.5189		3.9216	2.2138	2.7377	1.1007	4.1744	1.1040	1.1040	4.5570	4.5570
C4	2.5189	1.4964	3.9216		2.7377	2.2138	4.1744	1.1007	4.5570	4.5570	1.1040	1.1040
H5	1.0987	2.0962	2.2138	2.7377		3.0681	3.1212	2.4315	2.5830	2.5830	3.5114	3.5114
H6	2.0962	1.0987	2.7377	2.2138	3.0681		2.4315	3.1212	3.5114	3.5114	2.5830	2.5830
H7	2.1608	2.6782	1.1007	4.1744	3.1212	2.4315		4.6792	1.7834	1.7834	4.6970	4.6970
H8	2.6782	2.1608	4.1744	1.1007	2.4315	3.1212	4.6792		4.6970	4.6970	1.7834	1.7834
H9	2.1582	3.2453	1.1040	4.5570	2.5830	3.5114	1.7834	4.6970		1.7675	5.0464	5.3470
H10	2.1582	3.2453	1.1040	4.5570	2.5830	3.5114	1.7834	4.6970	1.7675		5.3470	5.0464
H11	3.2453	2.1582	4.5570	1.1040	3.5114	2.5830	4.6970	1.7834	5.0464	5.3470		1.7675
H12	3.2453	2.1582	4.5570	1.1040	3.5114	2.5830	4.6970	1.7834	5.3470	5.0464	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	125.352	C1	C2	H6	118.394
C1	C3	H7	111.702	C1	C3	H9	111.290
C1	C3	H10	111.290	C2	C1	C3	125.352
C2	C1	H5	118.394	C2	C4	H8	111.702
C2	C4	H11	111.290	C2	C4	H12	111.290
C3	C1	H5	116.254	C4	C2	H6	116.254
H7	C3	H9	107.984	H7	C3	H10	107.984
H8	C4	H11	107.984	H8	C4	H12	107.984
H9	C3	H10	106.358	H11	C4	H12	106.358

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

using model chemistry: B3PW91/cc-pVDZ

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	H	0.000
2	C	-0.106
3	H	0.000
4	C	-0.106
5	H	0.038
6	H	0.053
7	H	0.053
8	C	-0.039
9	H	0.038
10	H	0.053
11	H	0.053
12	C	-0.039

<r²>	111.998
(<r²>)^1/2	10.583

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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