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	hartrees
Energy at 0K	-230.575852
Energy at 298.15K	-230.581571
Nuclear repulsion energy	154.925648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3055	14.25
2	A'	3239	3052	5.17
3	A'	3199	3014	16.40
4	A'	3102	2923	18.21
5	A'	3040	2865	125.23
6	A'	1830	1725	113.34
7	A'	1767	1665	109.03
8	A'	1540	1451	17.05
9	A'	1475	1390	5.50
10	A'	1465	1380	3.90
11	A'	1357	1278	1.65
12	A'	1356	1277	15.91
13	A'	1168	1101	4.76
14	A'	1056	995	14.42
15	A'	920	867	23.10
16	A'	749	706	44.33
17	A'	399	376	3.20
18	A'	208	196	5.13
19	A"	3172	2989	14.22
20	A"	1524	1436	6.81
21	A"	1100	1036	4.72
22	A"	1030	971	1.87
23	A"	1004	946	38.26
24	A"	758	714	0.77
25	A"	229	216	4.72
26	A"	187	176	0.64
27	A"	102	96	7.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.479	0.554	0.000
C2	0.000	0.688	0.000
C3	0.809	-0.382	0.000
C4	2.306	-0.325	0.000
O5	-2.075	-0.510	0.000
H6	-2.045	1.499	0.000
H7	0.400	1.697	0.000
H8	0.348	-1.365	0.000
H9	2.667	0.704	0.000
H10	2.708	-0.834	0.878
H11	2.708	-0.834	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4847	2.4714	3.8854	1.2196	1.1021	2.1990	2.6487	4.1481	4.4975	4.4975
C2	1.4847		1.3414	2.5188	2.3963	2.2000	1.0849	2.0820	2.6668	3.2285	3.2285
C3	2.4714	1.3414		1.4986	2.8869	3.4180	2.1183	1.0854	2.1521	2.1410	2.1410
C4	3.8854	2.5188	1.4986		4.3855	4.7179	2.7781	2.2176	1.0897	1.0920	1.0920
O5	1.2196	2.3963	2.8869	4.3855		2.0093	3.3160	2.5693	4.8949	4.8744	4.8744
H6	1.1021	2.2000	3.4180	4.7179	2.0093		2.4531	3.7318	4.7784	5.3674	5.3674
H7	2.1990	1.0849	2.1183	2.7781	3.3160	2.4531		3.0616	2.4745	3.5359	3.5359
H8	2.6487	2.0820	1.0854	2.2176	2.5693	3.7318	3.0616		3.1076	2.5740	2.5740
H9	4.1481	2.6668	2.1521	1.0897	4.8949	4.7784	2.4745	3.1076		1.7714	1.7714
H10	4.4975	3.2285	2.1410	1.0920	4.8744	5.3674	3.5359	2.5740	1.7714		1.7565
H11	4.4975	3.2285	2.1410	1.0920	4.8744	5.3674	3.5359	2.5740	1.7714	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.886	C1	C2	H7	116.835
C2	C1	O5	124.483	C2	C1	H6	115.730
C2	C3	C4	124.879	C2	C3	H8	117.785
C3	C2	H7	121.279	C3	C4	H9	111.518
C3	C4	H10	110.490	C3	C4	H11	110.490
C4	C3	H8	117.336	O5	C1	H6	119.787
H9	C4	H10	108.568	H9	C4	H11	108.568
H10	C4	H11	107.072

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

using model chemistry: CCD/6-31+G**

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	0.264
2	C	-0.155
3	C	0.066
4	C	-0.590
5	O	-0.511
6	H	0.122
7	H	0.163
8	H	0.196
9	H	0.144
10	H	0.151
11	H	0.151

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CCD/6-31+G**

States and conformations

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