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	hartrees
Energy at 0K	-230.482508
Energy at 298.15K	-230.488442
Nuclear repulsion energy	156.003374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3042	12.34
2	A'	3271	3039	7.35
3	A'	3227	2999	16.65
4	A'	3136	2914	15.70
5	A'	3063	2846	152.09
6	A'	1914	1778	148.03
7	A'	1804	1676	146.46
8	A'	1565	1454	23.10
9	A'	1506	1399	9.56
10	A'	1494	1389	3.38
11	A'	1388	1290	3.13
12	A'	1385	1287	26.79
13	A'	1191	1106	6.77
14	A'	1073	997	16.61
15	A'	937	871	23.61
16	A'	774	719	48.52
17	A'	411	382	3.57
18	A'	216	200	5.34
19	A"	3198	2971	16.75
20	A"	1557	1446	10.09
21	A"	1142	1061	2.41
22	A"	1090	1012	2.44
23	A"	1051	977	43.56
24	A"	806	749	0.66
25	A"	250	233	7.04
26	A"	205	191	0.02
27	A"	144	134	7.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.475	0.543	0.000
C2	0.000	0.690	0.000
C3	0.800	-0.372	0.000
C4	2.294	-0.329	0.000
O5	-2.056	-0.504	0.000
H6	-2.043	1.488	0.000
H7	0.397	1.697	0.000
H8	0.333	-1.349	0.000
H9	2.669	0.691	0.000
H10	2.689	-0.844	0.875
H11	2.689	-0.844	-0.875

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4827	2.4528	3.8685	1.1975	1.1017	2.1995	2.6176	4.1472	4.4757	4.4757
C2	1.4827		1.3296	2.5096	2.3774	2.1932	1.0823	2.0661	2.6692	3.2168	3.2168
C3	2.4528	1.3296		1.4938	2.8592	3.3973	2.1074	1.0831	2.1498	2.1342	2.1342
C4	3.8685	2.5096	1.4938		4.3528	4.7015	2.7745	2.2099	1.0865	1.0893	1.0893
O5	1.1975	2.3774	2.8592	4.3528		1.9918	3.2957	2.5340	4.8737	4.8367	4.8367
H6	1.1017	2.1932	3.3973	4.7015	1.9918		2.4494	3.7004	4.7791	5.3472	5.3472
H7	2.1995	1.0823	2.1074	2.7745	3.2957	2.4494		3.0464	2.4846	3.5313	3.5313
H8	2.6176	2.0661	1.0831	2.2099	2.5340	3.7004	3.0464		3.1012	2.5633	2.5633
H9	4.1472	2.6692	2.1498	1.0865	4.8737	4.7791	2.4846	3.1012		1.7662	1.7662
H10	4.4757	3.2168	2.1342	1.0893	4.8367	5.3472	3.5313	2.5633	1.7662		1.7493
H11	4.4757	3.2168	2.1342	1.0893	4.8367	5.3472	3.5313	2.5633	1.7662	1.7493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.331	C1	C2	H7	117.220
C2	C1	O5	124.666	C2	C1	H6	115.334
C2	C3	C4	125.358	C2	C3	H8	117.443
C3	C2	H7	121.449	C3	C4	H9	111.882
C3	C4	H10	110.450	C3	C4	H11	110.450
C4	C3	H8	117.199	O5	C1	H6	120.000
H9	C4	H10	108.535	H9	C4	H11	108.535
H10	C4	H11	106.827

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

using model chemistry: CID/6-311G*

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	0.231
2	C	-0.407
3	C	-0.090
4	C	-0.641
5	O	-0.413
6	H	0.176
7	H	0.214
8	H	0.248
9	H	0.223
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: CID/6-311G*

States and conformations

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