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	hartrees
Energy at 0K	-230.402154
Energy at 298.15K	-230.408085
Nuclear repulsion energy	155.936943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3296	3044	5.83
2	A'	3292	3041	9.99
3	A'	3249	3001	14.60
4	A'	3156	2915	13.83
5	A'	3092	2856	142.85
6	A'	1917	1770	125.88
7	A'	1822	1683	146.11
8	A'	1581	1460	19.06
9	A'	1519	1403	6.00
10	A'	1510	1394	5.47
11	A'	1399	1292	1.20
12	A'	1392	1286	27.31
13	A'	1201	1109	7.03
14	A'	1087	1004	17.84
15	A'	950	877	23.57
16	A'	775	716	47.04
17	A'	413	382	3.91
18	A'	219	202	5.53
19	A"	3220	2974	14.84
20	A"	1572	1452	7.90
21	A"	1152	1064	1.92
22	A"	1089	1006	1.55
23	A"	1058	977	37.08
24	A"	809	747	0.41
25	A"	250	231	5.84
26	A"	207	192	0.01
27	A"	143	132	8.26

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	0.548	0.000
C2	0.000	0.694	0.000
C3	0.797	-0.371	0.000
C4	2.289	-0.331	0.000
O5	-2.052	-0.510	0.000
H6	-2.041	1.490	0.000
H7	0.399	1.700	0.000
H8	0.328	-1.347	0.000
H9	2.665	0.690	0.000
H10	2.685	-0.846	0.876
H11	2.685	-0.846	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4775	2.4467	3.8610	1.2075	1.1007	2.1958	2.6128	4.1375	4.4698	4.4698
C2	1.4775		1.3303	2.5083	2.3790	2.1904	1.0826	2.0675	2.6648	3.2170	3.2170
C3	2.4467	1.3303		1.4927	2.8524	3.3935	2.1094	1.0833	2.1479	2.1349	2.1349
C4	3.8610	2.5083	1.4927		4.3448	4.6972	2.7749	2.2091	1.0879	1.0906	1.0906
O5	1.2075	2.3790	2.8524	4.3448		1.9995	3.3003	2.5228	4.8669	4.8291	4.8291
H6	1.1007	2.1904	3.3935	4.6972	1.9995		2.4488	3.6958	4.7730	5.3439	5.3439
H7	2.1958	1.0826	2.1094	2.7749	3.3003	2.4488		3.0486	2.4810	3.5325	3.5325
H8	2.6128	2.0675	1.0833	2.2091	2.5228	3.6958	3.0486		3.1003	2.5643	2.5643
H9	4.1375	2.6648	2.1479	1.0879	4.8669	4.7730	2.4810	3.1003		1.7683	1.7683
H10	4.4698	3.2170	2.1349	1.0906	4.8291	5.3439	3.5325	2.5643	1.7683		1.7520
H11	4.4698	3.2170	2.1349	1.0906	4.8291	5.3439	3.5325	2.5643	1.7683	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.155	C1	C2	H7	117.282
C2	C1	O5	124.455	C2	C1	H6	115.559
C2	C3	C4	125.281	C2	C3	H8	117.515
C3	C2	H7	121.563	C3	C4	H9	111.727
C3	C4	H10	110.505	C3	C4	H11	110.505
C4	C3	H8	117.205	O5	C1	H6	119.986
H9	C4	H10	108.532	H9	C4	H11	108.532
H10	C4	H11	106.887

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

using model chemistry: CID/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	0.151
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: CID/6-31G*

States and conformations

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