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	hartrees
Energy at 0K	-230.543966
Energy at 298.15K	-230.549684
Nuclear repulsion energy	154.817302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3052	17.22
2	A'	3240	3047	0.95
3	A'	3217	3026	11.16
4	A'	3110	2926	14.47
5	A'	3032	2852	136.30
6	A'	1750	1646	30.58
7	A'	1712	1610	185.75
8	A'	1533	1441	22.44
9	A'	1458	1371	2.05
10	A'	1449	1363	3.10
11	A'	1344	1264	11.48
12	A'	1343	1263	8.61
13	A'	1169	1100	4.82
14	A'	1054	992	13.60
15	A'	917	862	28.88
16	A'	744	699	37.30
17	A'	397	374	3.05
18	A'	206	194	5.19
19	A"	3190	3001	9.37
20	A"	1517	1427	7.96
21	A"	1088	1024	4.26
22	A"	1019	958	9.57
23	A"	997	937	31.26
24	A"	748	703	0.73
25	A"	229	215	4.56
26	A"	189	178	1.03
27	A"	112	106	6.95

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	0.560	0.000
C2	0.000	0.695	0.000
C3	0.808	-0.382	0.000
C4	2.300	-0.330	0.000
O5	-2.074	-0.514	0.000
H6	-2.039	1.506	0.000
H7	0.407	1.701	0.000
H8	0.336	-1.360	0.000
H9	2.665	0.696	0.000
H10	2.700	-0.843	0.877
H11	2.700	-0.843	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4771	2.4665	3.8750	1.2323	1.1030	2.1972	2.6369	4.1379	4.4873	4.4873
C2	1.4771		1.3467	2.5184	2.4008	2.1944	1.0851	2.0825	2.6647	3.2286	3.2286
C3	2.4665	1.3467		1.4930	2.8854	3.4164	2.1214	1.0862	2.1470	2.1356	2.1356
C4	3.8750	2.5184	1.4930		4.3783	4.7118	2.7766	2.2183	1.0891	1.0915	1.0915
O5	1.2323	2.4008	2.8854	4.3783		2.0204	3.3261	2.5540	4.8910	4.8653	4.8653
H6	1.1030	2.1944	3.4164	4.7118	2.0204		2.4539	3.7222	4.7730	5.3614	5.3614
H7	2.1972	1.0851	2.1214	2.7766	3.3261	2.4539		3.0620	2.4711	3.5350	3.5350
H8	2.6369	2.0825	1.0862	2.2183	2.5540	3.7222	3.0620		3.1070	2.5746	2.5746
H9	4.1379	2.6647	2.1470	1.0891	4.8910	4.7730	2.4711	3.1070		1.7713	1.7713
H10	4.4873	3.2286	2.1356	1.0915	4.8653	5.3614	3.5350	2.5746	1.7713		1.7540
H11	4.4873	3.2286	2.1356	1.0915	4.8653	5.3614	3.5350	2.5746	1.7713	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.655	C1	C2	H7	117.259
C2	C1	O5	124.529	C2	C1	H6	115.773
C2	C3	C4	124.883	C2	C3	H8	117.334
C3	C2	H7	121.086	C3	C4	H9	111.546
C3	C4	H10	110.476	C3	C4	H11	110.476
C4	C3	H8	117.783	O5	C1	H6	119.698
H9	C4	H10	108.639	H9	C4	H11	108.639
H10	C4	H11	106.925

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

using model chemistry: MP2/6-31+G**

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	0.266
2	C	-0.160
3	C	0.072
4	C	-0.592
5	O	-0.521
6	H	0.125
7	H	0.164
8	H	0.199
9	H	0.144
10	H	0.152
11	H	0.152

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/6-31+G**

States and conformations

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