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	hartrees
Energy at 0K	-228.995153
Energy at 298.15K	-229.001091
Nuclear repulsion energy	153.812640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3051	11.11
2	A'	3173	3028	6.66
3	A'	3151	3007	8.52
4	A'	3075	2935	10.56
5	A'	2985	2849	153.91
6	A'	1710	1632	20.66
7	A'	1608	1535	41.80
8	A'	1586	1514	23.65
9	A'	1495	1427	5.73
10	A'	1464	1397	1.58
11	A'	1378	1316	6.56
12	A'	1361	1299	16.88
13	A'	1154	1101	4.83
14	A'	1030	983	14.04
15	A'	901	860	30.33
16	A'	749	715	30.65
17	A'	405	387	2.43
18	A'	211	201	6.04
19	A"	3135	2993	13.16
20	A"	1584	1512	7.74
21	A"	1141	1089	0.01
22	A"	1053	1005	0.76
23	A"	1034	987	43.36
24	A"	788	752	0.55
25	A"	274	262	7.66
26	A"	212	202	0.34
27	A"	156	149	3.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.482	0.559	0.000
C2	0.000	0.726	0.000
C3	0.798	-0.357	0.000
C4	2.311	-0.337	0.000
O5	-2.063	-0.554	0.000
H6	-2.053	1.503	0.000
H7	0.398	1.738	0.000
H8	0.309	-1.333	0.000
H9	2.688	0.691	0.000
H10	2.701	-0.854	0.885
H11	2.701	-0.854	-0.885

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4913	2.4574	3.8972	1.2556	1.1029	2.2189	2.6056	4.1721	4.5035	4.5035
C2	1.4913		1.3453	2.5435	2.4275	2.1951	1.0880	2.0817	2.6882	3.2521	3.2521
C3	2.4574	1.3453		1.5128	2.8675	3.4041	2.1336	1.0910	2.1613	2.1570	2.1570
C4	3.8972	2.5435	1.5128		4.3788	4.7357	2.8227	2.2353	1.0953	1.0968	1.0968
O5	1.2556	2.4275	2.8675	4.3788		2.0569	3.3629	2.4967	4.9112	4.8549	4.8549
H6	1.1029	2.1951	3.4041	4.7357	2.0569		2.4618	3.6907	4.8099	5.3797	5.3797
H7	2.2189	1.0880	2.1336	2.8227	3.3629	2.4618		3.0725	2.5184	3.5793	3.5793
H8	2.6056	2.0817	1.0910	2.2353	2.4967	3.6907	3.0725		3.1231	2.5949	2.5949
H9	4.1721	2.6882	2.1613	1.0953	4.9112	4.8099	2.5184	3.1231		1.7808	1.7808
H10	4.5035	3.2521	2.1570	1.0968	4.8549	5.3797	3.5793	2.5949	1.7808		1.7700
H11	4.5035	3.2521	2.1570	1.0968	4.8549	5.3797	3.5793	2.5949	1.7808	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.975	C1	C2	H7	117.848
C2	C1	O5	123.956	C2	C1	H6	114.764
C2	C3	C4	125.621	C2	C3	H8	117.012
C3	C2	H7	122.177	C3	C4	H9	110.910
C3	C4	H10	110.477	C3	C4	H11	110.477
C4	C3	H8	117.367	O5	C1	H6	121.280
H9	C4	H10	108.651	H9	C4	H11	108.651
H10	C4	H11	107.583

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

using model chemistry: MP2/3-21G

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	0.343
2	C	-0.409
3	C	-0.131
4	C	-0.635
5	O	-0.555
6	H	0.202
7	H	0.233
8	H	0.272
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: MP2/3-21G

States and conformations

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