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	hartrees
Energy at 0K	-230.657426
Energy at 298.15K	-230.663264
Nuclear repulsion energy	155.428215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3054	7.97
2	A'	3218	3039	3.51
3	A'	3201	3024	5.12
4	A'	3097	2925	8.17
5	A'	2983	2817	134.97
6	A'	1770	1672	58.10
7	A'	1709	1614	113.14
8	A'	1513	1429	19.48
9	A'	1450	1370	7.73
10	A'	1427	1347	0.97
11	A'	1330	1256	1.71
12	A'	1320	1246	20.01
13	A'	1155	1091	5.39
14	A'	1039	981	11.32
15	A'	903	853	30.36
16	A'	742	701	34.95
17	A'	395	373	3.40
18	A'	205	193	4.69
19	A"	3174	2998	5.82
20	A"	1507	1423	6.79
21	A"	1086	1026	2.46
22	A"	1046	988	1.63
23	A"	1029	972	24.11
24	A"	779	736	0.01
25	A"	246	233	3.61
26	A"	208	196	0.49
27	A"	147	139	5.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	0.555	0.000
C2	0.000	0.703	0.000
C3	0.799	-0.373	0.000
C4	2.290	-0.340	0.000
O5	-2.054	-0.513	0.000
H6	-2.040	1.504	0.000
H7	0.406	1.710	0.000
H8	0.311	-1.345	0.000
H9	2.672	0.682	0.000
H10	2.686	-0.860	0.876
H11	2.686	-0.860	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4777	2.4518	3.8655	1.2178	1.1072	2.2030	2.6050	4.1442	4.4768	4.4768
C2	1.4777		1.3406	2.5165	2.3876	2.1919	1.0852	2.0721	2.6721	3.2286	3.2286
C3	2.4518	1.3406		1.4916	2.8568	3.4039	2.1196	1.0877	2.1494	2.1363	2.1363
C4	3.8655	2.5165	1.4916		4.3480	4.7068	2.7840	2.2198	1.0902	1.0931	1.0931
O5	1.2178	2.3876	2.8568	4.3480		2.0178	3.3159	2.5076	4.8750	4.8327	4.8327
H6	1.1072	2.1919	3.4039	4.7068	2.0178		2.4548	3.6947	4.7836	5.3564	5.3564
H7	2.2030	1.0852	2.1196	2.7840	3.3159	2.4548		3.0565	2.4885	3.5451	3.5451
H8	2.6050	2.0721	1.0877	2.2198	2.5076	3.6947	3.0565		3.1113	2.5770	2.5770
H9	4.1442	2.6721	2.1494	1.0902	4.8750	4.7836	2.4885	3.1113		1.7731	1.7731
H10	4.4768	3.2286	2.1363	1.0931	4.8327	5.3564	3.5451	2.5770	1.7731		1.7525
H11	4.4768	3.2286	2.1363	1.0931	4.8327	5.3564	3.5451	2.5770	1.7731	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.832	C1	C2	H7	117.720
C2	C1	O5	124.414	C2	C1	H6	115.229
C2	C3	C4	125.305	C2	C3	H8	116.772
C3	C2	H7	121.447	C3	C4	H9	111.781
C3	C4	H10	110.547	C3	C4	H11	110.547
C4	C3	H8	117.924	O5	C1	H6	120.357
H9	C4	H10	108.608	H9	C4	H11	108.608
H10	C4	H11	106.580

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

using model chemistry: MP2/6-31G(2df,p)

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	0.263
2	C	-0.279
3	C	-0.036
4	C	-0.445
5	O	-0.423
6	H	0.121
7	H	0.145
8	H	0.188
9	H	0.151
10	H	0.158
11	H	0.158

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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