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	hartrees
Energy at 0K	-41.487282
Energy at 298.15K	-41.492930
Nuclear repulsion energy	82.001255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3041	34.48
2	A'	3110	3036	3.61
3	A'	3072	2998	22.78
4	A'	2963	2892	57.56
5	A'	2962	2891	106.62
6	A'	1657	1617	44.35
7	A'	1563	1526	85.26
8	A'	1524	1487	20.86
9	A'	1461	1426	2.77
10	A'	1411	1377	2.61
11	A'	1335	1303	8.62
12	A'	1329	1297	9.72
13	A'	1143	1115	4.76
14	A'	1030	1005	9.07
15	A'	892	871	23.19
16	A'	718	701	32.51
17	A'	385	375	2.42
18	A'	199	194	6.02
19	A"	3054	2981	27.35
20	A"	1494	1458	9.26
21	A"	1087	1061	1.89
22	A"	973	950	36.54
23	A"	942	920	9.73
24	A"	711	694	1.19
25	A"	234	228	6.78
26	A"	179	175	0.19
27	A"	109	106	7.54

Atom	x (Å)	y (Å)	z (Å)
C1	-1.501	0.576	0.000
C2	0.000	0.703	0.000
C3	0.829	-0.394	0.000
C4	2.355	-0.321	0.000
O5	-2.130	-0.538	0.000
H6	-2.076	1.525	0.000
H7	0.408	1.721	0.000
H8	0.367	-1.390	0.000
H9	2.702	0.725	0.000
H10	2.770	-0.828	0.890
H11	2.770	-0.828	-0.890

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5066	2.5240	3.9596	1.2795	1.1094	2.2265	2.7122	4.2062	4.5831	4.5831
C2	1.5066		1.3750	2.5684	2.4652	2.2327	1.0967	2.1249	2.7023	3.2874	3.2874
C3	2.5240	1.3750		1.5281	2.9621	3.4814	2.1563	1.0978	2.1822	2.1788	2.1788
C4	3.9596	2.5684	1.5281		4.4903	4.8005	2.8216	2.2572	1.1026	1.1044	1.1044
O5	1.2795	2.4652	2.9621	4.4903		2.0643	3.3980	2.6380	4.9945	4.9881	4.9881
H6	1.1094	2.2327	3.4814	4.8005	2.0643		2.4919	3.8033	4.8446	5.4597	5.4597
H7	2.2265	1.0967	2.1563	2.8216	3.3980	2.4919		3.1110	2.5007	3.5866	3.5866
H8	2.7122	2.1249	1.0978	2.2572	2.6380	3.8033	3.1110		3.1506	2.6231	2.6231
H9	4.2062	2.7023	2.1822	1.1026	4.9945	4.8446	2.5007	3.1506		1.7910	1.7910
H10	4.5831	3.2874	2.1788	1.1044	4.9881	5.4597	3.5866	2.6231	1.7910		1.7791
H11	4.5831	3.2874	2.1788	1.1044	4.9881	5.4597	3.5866	2.6231	1.7910	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.240	C1	C2	H7	116.693
C2	C1	O5	124.250	C2	C1	H6	116.359
C2	C3	C4	124.349	C2	C3	H8	118.050
C3	C2	H7	121.067	C3	C4	H9	111.065
C3	C4	H10	110.683	C3	C4	H11	110.683
C4	C3	H8	117.601	O5	C1	H6	119.392
H9	C4	H10	108.490	H9	C4	H11	108.490
H10	C4	H11	107.310

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

using model chemistry: MP2/CEP-121G

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	0.084
2	C	-0.232
3	C	0.054
4	C	-0.579
5	O	-0.343
6	H	0.109
7	H	0.185
8	H	0.209
9	H	0.172
10	H	0.170
11	H	0.170

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/CEP-121G

States and conformations

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