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	hartrees
Energy at 0K	-230.573407
Energy at 298.15K	-230.579225
Nuclear repulsion energy	154.978560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3047	14.88
2	A'	3235	3045	5.71
3	A'	3195	3008	15.99
4	A'	3100	2919	17.49
5	A'	3014	2837	152.94
6	A'	1803	1697	66.46
7	A'	1743	1641	132.15
8	A'	1546	1455	14.35
9	A'	1473	1387	1.43
10	A'	1465	1379	8.08
11	A'	1354	1275	0.87
12	A'	1350	1271	20.68
13	A'	1168	1100	5.38
14	A'	1051	990	16.69
15	A'	920	866	23.85
16	A'	748	704	38.86
17	A'	398	375	3.36
18	A'	211	199	5.11
19	A"	3169	2983	18.09
20	A"	1537	1447	5.24
21	A"	1106	1041	2.00
22	A"	1032	972	0.12
23	A"	1014	955	29.50
24	A"	763	718	0.40
25	A"	241	227	5.00
26	A"	198	187	0.01
27	A"	140	132	6.47

Atom	x (Å)	y (Å)	z (Å)
C1	-1.477	0.556	0.000
C2	0.000	0.701	0.000
C3	0.802	-0.376	0.000
C4	2.300	-0.333	0.000
O5	-2.063	-0.518	0.000
H6	-2.048	1.501	0.000
H7	0.403	1.708	0.000
H8	0.328	-1.353	0.000
H9	2.671	0.692	0.000
H10	2.698	-0.846	0.878
H11	2.698	-0.846	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4837	2.4621	3.8798	1.2236	1.1041	2.2046	2.6271	4.1497	4.4905	4.4905
C2	1.4837		1.3427	2.5216	2.3960	2.1985	1.0848	2.0795	2.6709	3.2316	3.2316
C3	2.4621	1.3427		1.4982	2.8688	3.4125	2.1217	1.0856	2.1520	2.1414	2.1414
C4	3.8798	2.5216	1.4982		4.3668	4.7186	2.7863	2.2194	1.0898	1.0922	1.0922
O5	1.2236	2.3960	2.8688	4.3668		2.0190	3.3220	2.5330	4.8859	4.8524	4.8524
H6	1.1041	2.1985	3.4125	4.7186	2.0190		2.4595	3.7134	4.7874	5.3667	5.3667
H7	2.2046	1.0848	2.1217	2.7863	3.3220	2.4595		3.0614	2.4851	3.5442	3.5442
H8	2.6271	2.0795	1.0856	2.2194	2.5330	3.7134	3.0614		3.1089	2.5771	2.5771
H9	4.1497	2.6709	2.1520	1.0898	4.8859	4.7874	2.4851	3.1089		1.7711	1.7711
H10	4.4905	3.2316	2.1414	1.0922	4.8524	5.3667	3.5442	2.5771	1.7711		1.7561
H11	4.4905	3.2316	2.1414	1.0922	4.8524	5.3667	3.5442	2.5771	1.7711	1.7561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.095	C1	C2	H7	117.413
C2	C1	O5	124.231	C2	C1	H6	115.542
C2	C3	C4	125.057	C2	C3	H8	117.430
C3	C2	H7	121.492	C3	C4	H9	111.541
C3	C4	H10	110.545	C3	C4	H11	110.545
C4	C3	H8	117.514	O5	C1	H6	120.227
H9	C4	H10	108.523	H9	C4	H11	108.523
H10	C4	H11	107.022

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

using model chemistry: QCISD/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	0.382
2	C	-0.277
3	C	-0.044
4	C	-0.372
5	O	-0.534
6	H	0.109
7	H	0.141
8	H	0.183
9	H	0.131
10	H	0.140
11	H	0.140

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: QCISD/6-31G**

States and conformations

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