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	hartrees
Energy at 0K	-157.135937
Energy at 298.15K	-157.143421
Nuclear repulsion energy	116.220982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3069	3063	55.26
2	A	3037	3031	14.63
3	A	2941	2935	15.57
4	A	1663	1659	6.86
5	A	1427	1424	3.74
6	A	1353	1351	3.11
7	A	1255	1252	0.00
8	A	984	982	0.78
9	A	840	839	0.46
10	A	270	269	0.00
11	A	2978	2972	0.00
12	A	1408	1406	0.00
13	A	1009	1007	0.00
14	A	954	952	0.00
15	A	381	380	0.00
16	A	100	99	0.00
17	A	2978	2973	44.19
18	A	1416	1413	10.33
19	A	1018	1016	4.79
20	A	659	658	37.12
21	A	111	111	0.97
22	A	3048	3042	16.94
23	A	3025	3019	6.58
24	A	2938	2932	52.73
25	A	1423	1421	2.57
26	A	1383	1380	13.10
27	A	1330	1328	1.19
28	A	1109	1107	0.10
29	A	950	948	16.86
30	A	555	554	5.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.676	0.668
C2	0.000	-0.676	0.668
C3	0.000	1.606	-0.526
C4	0.000	-1.606	-0.526
H5	0.000	1.178	1.649
H6	0.000	-1.178	1.649
H7	0.000	1.068	-1.490
H8	0.000	-1.068	-1.490
H9	-0.888	2.270	-0.507
H10	0.888	2.270	-0.507
H11	0.888	-2.270	-0.507
H12	-0.888	-2.270	-0.507

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.3523	1.5127	2.5751	1.1017	2.0977	2.1930	2.7747	2.1697	2.1697	3.2934	3.2934
C2	1.3523		2.5751	1.5127	2.0977	1.1017	2.7747	2.1930	3.2934	3.2934	2.1697	2.1697
C3	1.5127	2.5751		3.2113	2.2157	3.5322	1.1037	2.8426	1.1088	1.1088	3.9759	3.9759
C4	2.5751	1.5127	3.2113		3.5322	2.2157	2.8426	1.1037	3.9759	3.9759	1.1088	1.1088
H5	1.1017	2.0977	2.2157	3.5322		2.3563	3.1402	3.8595	2.5739	2.5739	4.1619	4.1619
H6	2.0977	1.1017	3.5322	2.2157	2.3563		3.8595	3.1402	4.1619	4.1619	2.5739	2.5739
H7	2.1930	2.7747	1.1037	2.8426	3.1402	3.8595		2.1369	1.7881	1.7881	3.5914	3.5914
H8	2.7747	2.1930	2.8426	1.1037	3.8595	3.1402	2.1369		3.5914	3.5914	1.7881	1.7881
H9	2.1697	3.2934	1.1088	3.9759	2.5739	4.1619	1.7881	3.5914		1.7755	4.8744	4.5395
H10	2.1697	3.2934	1.1088	3.9759	2.5739	4.1619	1.7881	3.5914	1.7755		4.5395	4.8744
H11	3.2934	2.1697	3.9759	1.1088	4.1619	2.5739	3.5914	1.7881	4.8744	4.5395		1.7755
H12	3.2934	2.1697	3.9759	1.1088	4.1619	2.5739	3.5914	1.7881	4.5395	4.8744	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.913	C1	C2	H6	117.108
C1	C3	H7	112.960	C1	C3	H9	110.772
C1	C3	H10	110.772	C2	C1	C3	127.913
C2	C1	H5	117.108	C2	C4	H8	112.960
C2	C4	H11	110.772	C2	C4	H12	110.772
C3	C1	H5	114.979	C4	C2	H6	114.979
H7	C3	H9	107.837	H7	C3	H10	107.837
H8	C4	H11	107.837	H8	C4	H12	107.837
H9	C3	H10	106.381	H11	C4	H12	106.381

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

using model chemistry: BLYP/aug-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	C	1.056
2	C	1.056
3	C	0.674
4	C	0.674
5	H	-0.819
6	H	-0.819
7	H	-0.490
8	H	-0.490
9	H	-0.211
10	H	-0.211
11	H	-0.211
12	H	-0.211

<r²>	101.823
(<r²>)^1/2	10.091

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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