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	hartrees
Energy at 0K	-229.048835
Energy at 298.15K	-229.054710
Nuclear repulsion energy	153.230381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3140	3045
2	A'	3118	3024
3	A'	3092	2999
4	A'	3020	2929
5	A'	2898	2811
6	A'	1684	1633
7	A'	1577	1530
8	A'	1558	1511
9	A'	1475	1431
10	A'	1425	1382
11	A'	1355	1314
12	A'	1339	1298
13	A'	1135	1100
14	A'	1006	976
15	A'	880	854
16	A'	735	713
17	A'	398	386
18	A'	206	200
19	A"	3076	2983
20	A"	1562	1515
21	A"	1122	1088
22	A"	1025	994
23	A"	1011	981
24	A"	772	748
25	A"	271	262
26	A"	210	204
27	A"	156	152

Atom	x (Å)	y (Å)	z (Å)
C1	-1.489	0.560	0.000
C2	0.000	0.730	0.000
C3	0.800	-0.357	0.000
C4	2.319	-0.338	0.000
O5	-2.068	-0.559	0.000
H6	-2.062	1.510	0.000
H7	0.397	1.748	0.000
H8	0.309	-1.336	0.000
H9	2.698	0.694	0.000
H10	2.710	-0.857	0.889
H11	2.710	-0.857	-0.889

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4985	2.4653	3.9123	1.2599	1.1096	2.2286	2.6133	4.1891	4.5199	4.5199
C2	1.4985		1.3498	2.5533	2.4369	2.2046	1.0922	2.0898	2.6984	3.2641	3.2641
C3	2.4653	1.3498		1.5197	2.8746	3.4170	2.1432	1.0951	2.1703	2.1657	2.1657
C4	3.9123	2.5533	1.5197		4.3926	4.7550	2.8364	2.2443	1.0995	1.1010	1.1010
O5	1.2599	2.4369	2.8746	4.3926		2.0689	3.3758	2.5011	4.9281	4.8693	4.8693
H6	1.1096	2.2046	3.4170	4.7550	2.0689		2.4704	3.7048	4.8296	5.4007	5.4007
H7	2.2286	1.0922	2.1432	2.8364	3.3758	2.4704		3.0855	2.5310	3.5953	3.5953
H8	2.6133	2.0898	1.0951	2.2443	2.5011	3.7048	3.0855		3.1353	2.6048	2.6048
H9	4.1891	2.6984	2.1703	1.0995	4.9281	4.8296	2.5310	3.1353		1.7877	1.7877
H10	4.5199	3.2641	2.1657	1.1010	4.8693	5.4007	3.5953	2.6048	1.7877		1.7775
H11	4.5199	3.2641	2.1657	1.1010	4.8693	5.4007	3.5953	2.6048	1.7877	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.796	C1	C2	H7	117.834
C2	C1	O5	123.893	C2	C1	H6	114.583
C2	C3	C4	125.594	C2	C3	H8	117.077
C3	C2	H7	122.370	C3	C4	H9	110.892
C3	C4	H10	110.440	C3	C4	H11	110.440
C4	C3	H8	117.329	O5	C1	H6	121.524
H9	C4	H10	108.662	H9	C4	H11	108.662
H10	C4	H11	107.656

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

using model chemistry: MP4/3-21G

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	0.341
2	C	-0.407
3	C	-0.131
4	C	-0.632
5	O	-0.554
6	H	0.201
7	H	0.233
8	H	0.272
9	H	0.220
10	H	0.229
11	H	0.229

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP4/3-21G

States and conformations

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