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	hartrees
Energy at 0K	-230.140637
Energy at 298.15K	-230.146538
Nuclear repulsion energy	154.173928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3033	20.37
2	A'	3231	3030	1.42
3	A'	3179	2982	18.62
4	A'	3096	2904	11.27
5	A'	3082	2891	130.58
6	A'	1796	1684	32.93
7	A'	1745	1636	170.62
8	A'	1584	1486	18.14
9	A'	1521	1427	2.74
10	A'	1494	1401	6.14
11	A'	1402	1315	3.85
12	A'	1397	1310	23.14
13	A'	1191	1117	6.36
14	A'	1086	1019	16.59
15	A'	946	888	20.48
16	A'	765	717	43.31
17	A'	411	386	3.55
18	A'	216	202	6.79
19	A"	3157	2960	20.03
20	A"	1573	1475	9.32
21	A"	1160	1088	0.72
22	A"	1057	991	0.66
23	A"	1044	979	45.63
24	A"	808	758	1.02
25	A"	254	238	7.59
26	A"	197	184	0.00
27	A"	133	125	8.94

Atom	x (Å)	y (Å)	z (Å)
C1	-1.476	0.567	0.000
C2	0.000	0.693	0.000
C3	0.808	-0.382	0.000
C4	2.313	-0.335	0.000
O5	-2.087	-0.513	0.000
H6	-2.042	1.509	0.000
H7	0.405	1.701	0.000
H8	0.347	-1.368	0.000
H9	2.681	0.695	0.000
H10	2.718	-0.845	0.882
H11	2.718	-0.845	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4811	2.4730	3.8951	1.2414	1.0984	2.1963	2.6580	4.1588	4.5118	4.5118
C2	1.4811		1.3440	2.5313	2.4105	2.1987	1.0871	2.0891	2.6810	3.2446	3.2446
C3	2.4730	1.3440		1.5062	2.8982	3.4195	2.1216	1.0885	2.1606	2.1538	2.1538
C4	3.8951	2.5313	1.5062		4.4043	4.7291	2.7909	2.2212	1.0939	1.0960	1.0960
O5	1.2414	2.4105	2.8982	4.4043		2.0223	3.3340	2.5797	4.9191	4.8964	4.8964
H6	1.0984	2.1987	3.4195	4.7291	2.0223		2.4541	3.7386	4.7922	5.3822	5.3822
H7	2.1963	1.0871	2.1216	2.7909	3.3340	2.4541		3.0696	2.4886	3.5513	3.5513
H8	2.6580	2.0891	1.0885	2.2212	2.5797	3.7386	3.0696		3.1151	2.5827	2.5827
H9	4.1588	2.6810	2.1606	1.0939	4.9191	4.7922	2.4886	3.1151		1.7754	1.7754
H10	4.5118	3.2446	2.1538	1.0960	4.8964	5.3822	3.5513	2.5827	1.7754		1.7633
H11	4.5118	3.2446	2.1538	1.0960	4.8964	5.3822	3.5513	2.5827	1.7754	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.095	C1	C2	H7	116.723
C2	C1	O5	124.367	C2	C1	H6	116.150
C2	C3	C4	125.176	C2	C3	H8	117.986
C3	C2	H7	121.182	C3	C4	H9	111.413
C3	C4	H10	110.743	C3	C4	H11	110.743
C4	C3	H8	116.837	O5	C1	H6	119.483
H9	C4	H10	108.338	H9	C4	H11	108.338
H10	C4	H11	107.118

All results from a given calculation for C₄H₆O (cis-2-butenal)

using model chemistry: CISD/6-31G

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	0.317
2	C	-0.305
3	C	-0.076
4	C	-0.514
5	O	-0.552
6	H	0.165
7	H	0.192
8	H	0.231
9	H	0.175
10	H	0.183
11	H	0.183

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (cis-2-butenal)

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for C₄H₆O (cis-2-butenal)