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	hartrees
Energy at 0K	-230.482253
Energy at 298.15K	-230.488073
HF Energy	-229.798520
Nuclear repulsion energy	154.972039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3040	13.93
2	A'	3218	3035	2.44
3	A'	3198	3015	9.28
4	A'	3098	2921	11.19
5	A'	3001	2830	151.57
6	A'	1771	1670	35.23
7	A'	1729	1630	128.13
8	A'	1550	1461	19.07
9	A'	1472	1388	1.91
10	A'	1462	1379	4.90
11	A'	1353	1276	0.87
12	A'	1351	1274	22.81
13	A'	1174	1107	6.08
14	A'	1061	1000	13.34
15	A'	926	873	29.37
16	A'	749	706	35.77
17	A'	401	379	3.40
18	A'	213	200	5.05
19	A"	3172	2991	10.72
20	A"	1540	1452	7.85
21	A"	1107	1043	0.91
22	A"	1028	970	4.64
23	A"	1011	953	29.75
24	A"	762	719	0.15
25	A"	243	230	4.93
26	A"	201	190	0.18
27	A"	142	134	6.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.467	0.583	0.000
C2	0.000	0.691	0.000
C3	0.802	-0.394	0.000
C4	2.303	-0.348	0.000
O5	-2.075	-0.499	0.000
H6	-2.063	1.506	0.000
H7	0.427	1.692	0.000
H8	0.320	-1.369	0.000
H9	2.668	0.681	0.000
H10	2.711	-0.856	0.880
H11	2.711	-0.856	-0.880

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4713	2.4708	3.8835	1.2407	1.0984	2.1949	2.6471	4.1362	4.5064	4.5064
C2	1.4713		1.3492	2.5264	2.3918	2.2182	1.0882	2.0849	2.6677	3.2435	3.2435
C3	2.4708	1.3492		1.5014	2.8790	3.4378	2.1193	1.0878	2.1531	2.1525	2.1525
C4	3.8835	2.5264	1.5014		4.3804	4.7433	2.7715	2.2299	1.0919	1.0950	1.0950
O5	1.2407	2.3918	2.8790	4.3804		2.0045	3.3253	2.5486	4.8872	4.8797	4.8797
H6	1.0984	2.2182	3.4378	4.7433	2.0045		2.4969	3.7345	4.8023	5.3991	5.3991
H7	2.1949	1.0882	2.1193	2.7715	3.3253	2.4969		3.0629	2.4584	3.5338	3.5338
H8	2.6471	2.0849	1.0878	2.2299	2.5486	3.7345	3.0629		3.1166	2.5988	2.5988
H9	4.1362	2.6677	2.1531	1.0919	4.8872	4.8023	2.4584	3.1166		1.7718	1.7718
H10	4.5064	3.2435	2.1525	1.0950	4.8797	5.3991	3.5338	2.5988	1.7718		1.7593
H11	4.5064	3.2435	2.1525	1.0950	4.8797	5.3991	3.5338	2.5988	1.7718	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.270	C1	C2	H7	117.301
C2	C1	O5	123.532	C2	C1	H6	118.642
C2	C3	C4	124.731	C2	C3	H8	117.236
C3	C2	H7	120.429	C3	C4	H9	111.269
C3	C4	H10	111.029	C3	C4	H11	111.029
C4	C3	H8	118.033	O5	C1	H6	117.826
H9	C4	H10	108.227	H9	C4	H11	108.227
H10	C4	H11	106.895

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

using model chemistry: MP2/6-31G*

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

using model chemistry: MP2/6-31G*

States and conformations

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