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	hartrees
Energy at 0K	-157.238819
Energy at 298.15K	-157.246550
Nuclear repulsion energy	117.367210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3038	57.18
2	A	3123	3013	9.32
3	A	3023	2917	11.96
4	A	1743	1682	3.41
5	A	1496	1443	4.16
6	A	1417	1367	2.24
7	A	1294	1249	0.01
8	A	1022	986	0.76
9	A	870	839	0.25
10	A	286	276	0.00
11	A	3064	2957	0.00
12	A	1480	1428	0.00
13	A	1059	1022	0.00
14	A	1015	979	0.00
15	A	399	386	0.00
16	A	147	142	0.00
17	A	3065	2958	45.48
18	A	1485	1433	8.08
19	A	1068	1031	1.61
20	A	702	678	26.59
21	A	136	131	0.79
22	A	3127	3017	17.74
23	A	3108	2999	4.69
24	A	3020	2914	43.17
25	A	1488	1436	1.78
26	A	1436	1386	7.95
27	A	1388	1339	3.59
28	A	1155	1115	0.56
29	A	981	947	14.52
30	A	567	547	6.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.663
C2	0.000	-0.667	0.663
C3	0.000	1.591	-0.521
C4	0.000	-1.591	-0.521
H5	0.000	1.169	1.630
H6	0.000	-1.169	1.630
H7	0.000	1.060	-1.476
H8	0.000	-1.060	-1.476
H9	-0.879	2.248	-0.503
H10	0.879	2.248	-0.503
H11	0.879	-2.248	-0.503
H12	-0.879	-2.248	-0.503

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3338	1.5020	2.5494	1.0893	2.0748	2.1746	2.7489	2.1517	2.1517	3.2597	3.2597
C2	1.3338		2.5494	1.5020	2.0748	1.0893	2.7489	2.1746	3.2597	3.2597	2.1517	2.1517
C3	1.5020	2.5494		3.1817	2.1919	3.4989	1.0923	2.8175	1.0973	1.0973	3.9378	3.9378
C4	2.5494	1.5020	3.1817		3.4989	2.1919	2.8175	1.0923	3.9378	3.9378	1.0973	1.0973
H5	1.0893	2.0748	2.1919	3.4989		2.3379	3.1074	3.8226	2.5462	2.5462	4.1222	4.1222
H6	2.0748	1.0893	3.4989	2.1919	2.3379		3.8226	3.1074	4.1222	4.1222	2.5462	2.5462
H7	2.1746	2.7489	1.0923	2.8175	3.1074	3.8226		2.1200	1.7691	1.7691	3.5580	3.5580
H8	2.7489	2.1746	2.8175	1.0923	3.8226	3.1074	2.1200		3.5580	3.5580	1.7691	1.7691
H9	2.1517	3.2597	1.0973	3.9378	2.5462	4.1222	1.7691	3.5580		1.7576	4.8266	4.4952
H10	2.1517	3.2597	1.0973	3.9378	2.5462	4.1222	1.7691	3.5580	1.7576		4.4952	4.8266
H11	3.2597	2.1517	3.9378	1.0973	4.1222	2.5462	3.5580	1.7691	4.8266	4.4952		1.7576
H12	3.2597	2.1517	3.9378	1.0973	4.1222	2.5462	3.5580	1.7691	4.4952	4.8266	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.963	C1	C2	H6	117.444
C1	C3	H7	112.961	C1	C3	H9	110.790
C1	C3	H10	110.790	C2	C1	C3	127.963
C2	C1	H5	117.444	C2	C4	H8	112.961
C2	C4	H11	110.790	C2	C4	H12	110.790
C3	C1	H5	114.592	C4	C2	H6	114.592
H7	C3	H9	107.794	H7	C3	H10	107.794
H8	C4	H11	107.794	H8	C4	H12	107.794
H9	C3	H10	106.431	H11	C4	H12	106.431

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

using model chemistry: B3LYP/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	-0.021
2	C	-0.021
3	C	-0.428
4	C	-0.428
5	H	0.080
6	H	0.080
7	H	0.120
8	H	0.120
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124

<r²>	99.450
(<r²>)^1/2	9.972

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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