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	hartrees
Energy at 0K	-230.514437
Energy at 298.15K	-230.520236
Nuclear repulsion energy	154.972394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3030	13.47
2	A'	3199	3028	4.19
3	A'	3161	2992	14.05
4	A'	3071	2907	14.70
5	A'	2993	2833	137.42
6	A'	1850	1751	86.71
7	A'	1774	1679	82.94
8	A'	1542	1459	15.10
9	A'	1476	1397	6.47
10	A'	1467	1389	4.37
11	A'	1358	1285	3.96
12	A'	1355	1282	16.88
13	A'	1169	1107	5.83
14	A'	1059	1002	13.37
15	A'	925	876	23.88
16	A'	753	713	42.54
17	A'	402	381	3.49
18	A'	214	202	5.02
19	A"	3136	2968	15.10
20	A"	1531	1449	7.38
21	A"	1109	1049	1.14
22	A"	1032	977	0.30
23	A"	1011	957	34.70
24	A"	768	727	0.19
25	A"	241	228	5.04
26	A"	197	186	0.07
27	A"	132	125	6.99

Atom	x (Å)	y (Å)	z (Å)
C1	-1.478	0.554	0.000
C2	0.000	0.696	0.000
C3	0.803	-0.377	0.000
C4	2.301	-0.332	0.000
O5	-2.064	-0.513	0.000
H6	-2.053	1.502	0.000
H7	0.403	1.709	0.000
H8	0.332	-1.361	0.000
H9	2.673	0.698	0.000
H10	2.704	-0.847	0.882
H11	2.704	-0.847	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4848	2.4635	3.8812	1.2177	1.1090	2.2071	2.6349	4.1532	4.4973	4.4973
C2	1.4848		1.3397	2.5198	2.3921	2.2060	1.0904	2.0832	2.6727	3.2351	3.2351
C3	2.4635	1.3397		1.4986	2.8703	3.4188	2.1237	1.0911	2.1569	2.1475	2.1475
C4	3.8812	2.5198	1.4986		4.3687	4.7245	2.7869	2.2216	1.0955	1.0978	1.0978
O5	1.2177	2.3921	2.8703	4.3687		2.0155	3.3203	2.5415	4.8894	4.8602	4.8602
H6	1.1090	2.2060	3.4188	4.7245	2.0155		2.4648	3.7264	4.7938	5.3780	5.3780
H7	2.2071	1.0904	2.1237	2.7869	3.3203	2.4648		3.0707	2.4846	3.5499	3.5499
H8	2.6349	2.0832	1.0911	2.2216	2.5415	3.7264	3.0707		3.1178	2.5823	2.5823
H9	4.1532	2.6727	2.1569	1.0955	4.8894	4.7938	2.4846	3.1178		1.7793	1.7793
H10	4.4973	3.2351	2.1475	1.0978	4.8602	5.3780	3.5499	2.5823	1.7793		1.7641
H11	4.4973	3.2351	2.1475	1.0978	4.8602	5.3780	3.5499	2.5823	1.7793	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.350	C1	C2	H7	117.150
C2	C1	O5	124.246	C2	C1	H6	115.776
C2	C3	C4	125.102	C2	C3	H8	117.603
C3	C2	H7	121.500	C3	C4	H9	111.565
C3	C4	H10	110.658	C3	C4	H11	110.658
C4	C3	H8	117.295	O5	C1	H6	119.978
H9	C4	H10	108.441	H9	C4	H11	108.441
H10	C4	H11	106.925

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

using model chemistry: CCD/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	0.323
2	C	-0.325
3	C	-0.087
4	C	-0.527
5	O	-0.520
6	H	0.154
7	H	0.194
8	H	0.234
9	H	0.181
10	H	0.186
11	H	0.186

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CCD/6-31G*

States and conformations

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