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	hartrees
Energy at 0K	-228.952088
Energy at 298.15K	-228.958096
Nuclear repulsion energy	154.937617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3025	9.97
2	A'	3232	3007	3.13
3	A'	3189	2968	12.70
4	A'	3116	2899	10.43
5	A'	3059	2846	136.36
6	A'	1809	1683	21.81
7	A'	1753	1631	107.21
8	A'	1607	1495	16.46
9	A'	1523	1417	5.75
10	A'	1509	1404	5.01
11	A'	1413	1315	4.62
12	A'	1395	1298	22.46
13	A'	1178	1096	5.47
14	A'	1053	980	18.75
15	A'	928	864	23.40
16	A'	771	717	40.39
17	A'	416	387	3.04
18	A'	218	203	6.53
19	A"	3167	2947	14.31
20	A"	1601	1490	8.76
21	A"	1171	1090	0.02
22	A"	1095	1019	1.97
23	A"	1065	991	48.56
24	A"	828	770	0.63
25	A"	275	256	9.62
26	A"	214	199	0.03
27	A"	155	145	4.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.478	0.551	0.000
C2	0.000	0.712	0.000
C3	0.792	-0.359	0.000
C4	2.302	-0.333	0.000
O5	-2.053	-0.537	0.000
H6	-2.042	1.492	0.000
H7	0.393	1.721	0.000
H8	0.317	-1.336	0.000
H9	2.678	0.692	0.000
H10	2.691	-0.849	0.882
H11	2.691	-0.849	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4864	2.4458	3.8817	1.2310	1.0970	2.2060	2.6042	4.1578	4.4855	4.4855
C2	1.4864		1.3319	2.5278	2.4030	2.1862	1.0831	2.0715	2.6777	3.2336	3.2336
C3	2.4458	1.3319		1.5098	2.8511	3.3854	2.1182	1.0859	2.1584	2.1505	2.1505
C4	3.8817	2.5278	1.5098		4.3599	4.7118	2.8043	2.2234	1.0914	1.0935	1.0935
O5	1.2310	2.4030	2.8511	4.3599		2.0288	3.3288	2.5014	4.8878	4.8361	4.8361
H6	1.0970	2.1862	3.3854	4.7118	2.0288		2.4457	3.6825	4.7873	5.3539	5.3539
H7	2.2060	1.0831	2.1182	2.8043	3.3288	2.4457		3.0575	2.5062	3.5588	3.5588
H8	2.6042	2.0715	1.0859	2.2234	2.5014	3.6825	3.0575		3.1114	2.5793	2.5793
H9	4.1578	2.6777	2.1584	1.0914	4.8878	4.7873	2.5062	3.1114		1.7749	1.7749
H10	4.4855	3.2336	2.1505	1.0935	4.8361	5.3539	3.5588	2.5793	1.7749		1.7642
H11	4.4855	3.2336	2.1505	1.0935	4.8361	5.3539	3.5588	2.5793	1.7749	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.312	C1	C2	H7	117.444
C2	C1	O5	124.063	C2	C1	H6	114.783
C2	C3	C4	125.512	C2	C3	H8	117.553
C3	C2	H7	122.244	C3	C4	H9	111.131
C3	C4	H10	110.376	C3	C4	H11	110.376
C4	C3	H8	116.935	O5	C1	H6	121.154
H9	C4	H10	108.653	H9	C4	H11	108.653
H10	C4	H11	107.554

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

using model chemistry: CID/3-21G*

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	0.355
2	C	-0.411
3	C	-0.133
4	C	-0.635
5	O	-0.555
6	H	0.197
7	H	0.232
8	H	0.270
9	H	0.220
10	H	0.230
11	H	0.230

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CID/3-21G*

States and conformations

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