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	hartrees
Energy at 0K	-230.405728
Energy at 298.15K	-230.411658
Nuclear repulsion energy	155.880132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3049	5.71
2	A'	3289	3045	10.74
3	A'	3245	3004	15.04
4	A'	3153	2919	14.22
5	A'	3088	2859	145.30
6	A'	1909	1767	124.26
7	A'	1817	1682	150.04
8	A'	1580	1463	19.11
9	A'	1517	1405	4.99
10	A'	1508	1397	6.16
11	A'	1398	1294	1.26
12	A'	1391	1288	27.50
13	A'	1200	1111	7.01
14	A'	1085	1004	18.13
15	A'	948	878	23.80
16	A'	774	716	46.51
17	A'	413	382	3.86
18	A'	218	202	5.54
19	A"	3216	2977	15.37
20	A"	1572	1455	7.77
21	A"	1152	1066	1.98
22	A"	1088	1007	1.65
23	A"	1058	979	36.76
24	A"	809	749	0.44
25	A"	250	232	5.90
26	A"	208	192	0.01
27	A"	144	133	8.17

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	0.549	0.000
C2	0.000	0.695	0.000
C3	0.797	-0.371	0.000
C4	2.290	-0.332	0.000
O5	-2.053	-0.510	0.000
H6	-2.041	1.490	0.000
H7	0.399	1.701	0.000
H8	0.327	-1.347	0.000
H9	2.666	0.689	0.000
H10	2.685	-0.847	0.876
H11	2.685	-0.847	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4778	2.4473	3.8620	1.2084	1.1009	2.1964	2.6128	4.1389	4.4707	4.4707
C2	1.4778		1.3310	2.5093	2.3802	2.1906	1.0828	2.0680	2.6659	3.2181	3.2181
C3	2.4473	1.3310		1.4929	2.8533	3.3942	2.1103	1.0834	2.1484	2.1351	2.1351
C4	3.8620	2.5093	1.4929		4.3459	4.6985	2.7763	2.2095	1.0880	1.0907	1.0907
O5	1.2084	2.3802	2.8533	4.3459		2.0007	3.3019	2.5226	4.8686	4.8299	4.8299
H6	1.1009	2.1906	3.3942	4.6985	2.0007		2.4493	3.6960	4.7747	5.3451	5.3451
H7	2.1964	1.0828	2.1103	2.7763	3.3019	2.4493		3.0493	2.4826	3.5340	3.5340
H8	2.6128	2.0680	1.0834	2.2095	2.5226	3.6960	3.0493		3.1009	2.5648	2.5648
H9	4.1389	2.6659	2.1484	1.0880	4.8686	4.7747	2.4826	3.1009		1.7686	1.7686
H10	4.4707	3.2181	2.1351	1.0907	4.8299	5.3451	3.5340	2.5648	1.7686		1.7523
H11	4.4707	3.2181	2.1351	1.0907	4.8299	5.3451	3.5340	2.5648	1.7686	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.127	C1	C2	H7	117.301
C2	C1	O5	124.462	C2	C1	H6	115.538
C2	C3	C4	125.295	C2	C3	H8	117.488
C3	C2	H7	121.573	C3	C4	H9	111.735
C3	C4	H10	110.498	C3	C4	H11	110.498
C4	C3	H8	117.217	O5	C1	H6	120.000
H9	C4	H10	108.536	H9	C4	H11	108.536
H10	C4	H11	106.885

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

using model chemistry: CISD/6-31G*

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	0.323
2	C	-0.326
3	C	-0.087
4	C	-0.527
5	O	-0.515
6	H	0.152
7	H	0.193
8	H	0.233
9	H	0.181
10	H	0.187
11	H	0.187

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CISD/6-31G*

States and conformations

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