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	hartrees
Energy at 0K	-230.666953
Energy at 298.15K	-230.672770
Nuclear repulsion energy	155.107356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3034	16.64
2	A'	3196	3027	3.11
3	A'	3175	3007	9.99
4	A'	3074	2912	12.71
5	A'	2973	2816	163.73
6	A'	1767	1674	55.82
7	A'	1713	1623	122.37
8	A'	1527	1446	23.71
9	A'	1453	1376	6.22
10	A'	1446	1369	3.09
11	A'	1341	1270	18.89
12	A'	1338	1267	6.11
13	A'	1163	1102	5.82
14	A'	1046	990	11.63
15	A'	912	864	30.00
16	A'	749	709	37.13
17	A'	399	378	3.05
18	A'	210	199	4.81
19	A"	3147	2981	11.20
20	A"	1516	1436	10.88
21	A"	1089	1031	1.00
22	A"	1027	973	0.13
23	A"	1004	951	43.32
24	A"	759	719	0.23
25	A"	244	231	6.27
26	A"	199	188	0.21
27	A"	142	135	5.55

Atom	x (Å)	y (Å)	z (Å)
C1	-1.475	0.555	0.000
C2	0.000	0.699	0.000
C3	0.804	-0.377	0.000
C4	2.297	-0.335	0.000
O5	-2.064	-0.512	0.000
H6	-2.047	1.504	0.000
H7	0.408	1.708	0.000
H8	0.323	-1.355	0.000
H9	2.673	0.690	0.000
H10	2.696	-0.852	0.878
H11	2.696	-0.852	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4817	2.4621	3.8749	1.2180	1.1087	2.2081	2.6229	4.1494	4.4885	4.4885
C2	1.4817		1.3437	2.5189	2.3925	2.1998	1.0883	2.0795	2.6726	3.2322	3.2322
C3	2.4621	1.3437		1.4930	2.8710	3.4162	2.1224	1.0897	2.1513	2.1391	2.1391
C4	3.8749	2.5189	1.4930		4.3639	4.7173	2.7822	2.2214	1.0914	1.0942	1.0942
O5	1.2180	2.3925	2.8710	4.3639		2.0157	3.3221	2.5316	4.8860	4.8521	4.8521
H6	1.1087	2.1998	3.4162	4.7173	2.0157		2.4639	3.7140	4.7895	5.3687	5.3687
H7	2.2081	1.0883	2.1224	2.7822	3.3221	2.4639		3.0642	2.4827	3.5439	3.5439
H8	2.6229	2.0795	1.0897	2.2214	2.5316	3.7140	3.0642		3.1143	2.5796	2.5796
H9	4.1494	2.6726	2.1513	1.0914	4.8860	4.7895	2.4827	3.1143		1.7741	1.7741
H10	4.4885	3.2322	2.1391	1.0942	4.8521	5.3687	3.5439	2.5796	1.7741		1.7554
H11	4.4885	3.2322	2.1391	1.0942	4.8521	5.3687	3.5439	2.5796	1.7741	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.174	C1	C2	H7	117.630
C2	C1	O5	124.510	C2	C1	H6	115.497
C2	C3	C4	125.153	C2	C3	H8	117.040
C3	C2	H7	121.196	C3	C4	H9	111.756
C3	C4	H10	110.593	C3	C4	H11	110.593
C4	C3	H8	117.807	O5	C1	H6	119.993
H9	C4	H10	108.532	H9	C4	H11	108.532
H10	C4	H11	106.668

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

using model chemistry: MP2=FULL/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	0.230
2	C	-0.407
3	C	-0.088
4	C	-0.639
5	O	-0.425
6	H	0.181
7	H	0.215
8	H	0.250
9	H	0.224
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=FULL/6-311G*

States and conformations

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