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	hartrees
Energy at 0K	-230.614855
Energy at 298.15K	-230.620646
Nuclear repulsion energy	154.747657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3033	18.27
2	A'	3164	3030	4.18
3	A'	3123	2990	16.33
4	A'	3035	2906	16.98
5	A'	2946	2821	157.51
6	A'	1795	1718	89.88
7	A'	1721	1647	129.25
8	A'	1519	1454	20.46
9	A'	1452	1390	3.14
10	A'	1444	1382	6.93
11	A'	1339	1282	21.38
12	A'	1337	1280	5.02
13	A'	1154	1105	6.07
14	A'	1037	993	14.28
15	A'	906	868	25.18
16	A'	747	715	40.09
17	A'	397	380	2.94
18	A'	209	200	4.97
19	A"	3096	2964	16.99
20	A"	1508	1444	9.34
21	A"	1091	1045	1.44
22	A"	1026	982	0.14
23	A"	996	954	41.88
24	A"	758	726	0.65
25	A"	241	231	6.80
26	A"	195	187	0.02
27	A"	139	133	6.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.483	0.552	0.000
C2	0.000	0.697	0.000
C3	0.807	-0.377	0.000
C4	2.307	-0.332	0.000
O5	-2.070	-0.511	0.000
H6	-2.057	1.503	0.000
H7	0.403	1.711	0.000
H8	0.333	-1.361	0.000
H9	2.682	0.696	0.000
H10	2.708	-0.849	0.881
H11	2.708	-0.849	-0.881

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4905	2.4713	3.8921	1.2138	1.1110	2.2143	2.6379	4.1678	4.5063	4.5063
C2	1.4905		1.3437	2.5263	2.3966	2.2094	1.0910	2.0851	2.6819	3.2406	3.2406
C3	2.4713	1.3437		1.5010	2.8796	3.4261	2.1270	1.0918	2.1609	2.1481	2.1481
C4	3.8921	2.5263	1.5010		4.3804	4.7345	2.7928	2.2258	1.0951	1.0977	1.0977
O5	1.2138	2.3966	2.8796	4.3804		2.0142	3.3246	2.5488	4.9027	4.8701	4.8701
H6	1.1110	2.2094	3.4261	4.7345	2.0142		2.4692	3.7306	4.8072	5.3867	5.3867
H7	2.2143	1.0910	2.1270	2.7928	3.3246	2.4692		3.0729	2.4943	3.5558	3.5558
H8	2.6379	2.0851	1.0918	2.2258	2.5488	3.7306	3.0729		3.1225	2.5843	2.5843
H9	4.1678	2.6819	2.1609	1.0951	4.9027	4.8072	2.4943	3.1225		1.7797	1.7797
H10	4.5063	3.2406	2.1481	1.0977	4.8701	5.3867	3.5558	2.5843	1.7797		1.7629
H11	4.5063	3.2406	2.1481	1.0977	4.8701	5.3867	3.5558	2.5843	1.7797	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.294	C1	C2	H7	117.293
C2	C1	O5	124.490	C2	C1	H6	115.493
C2	C3	C4	125.181	C2	C3	H8	117.398
C3	C2	H7	121.413	C3	C4	H9	111.735
C3	C4	H10	110.546	C3	C4	H11	110.546
C4	C3	H8	117.421	O5	C1	H6	120.017
H9	C4	H10	108.507	H9	C4	H11	108.507
H10	C4	H11	106.842

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

using model chemistry: QCISD/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	-0.406
3	C	-0.090
4	C	-0.638
5	O	-0.420
6	H	0.180
7	H	0.215
8	H	0.249
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: QCISD/6-311G*

States and conformations

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