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	hartrees
Energy at 0K	-230.189677
Energy at 298.15K	-230.195478
Nuclear repulsion energy	152.954747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3016	24.80
2	A'	3169	3011	1.79
3	A'	3138	2981	15.16
4	A'	3050	2898	16.47
5	A'	3010	2860	140.99
6	A'	1713	1627	37.86
7	A'	1612	1532	62.06
8	A'	1564	1486	17.45
9	A'	1491	1416	3.26
10	A'	1450	1378	2.28
11	A'	1368	1300	10.05
12	A'	1362	1294	9.26
13	A'	1166	1108	4.92
14	A'	1061	1008	12.03
15	A'	921	875	26.10
16	A'	742	705	33.12
17	A'	400	380	2.87
18	A'	209	199	5.95
19	A"	3122	2966	18.69
20	A"	1551	1474	8.21
21	A"	1127	1071	0.42
22	A"	1015	965	25.81
23	A"	996	946	14.49
24	A"	762	724	0.54
25	A"	247	235	6.14
26	A"	193	184	0.12
27	A"	133	126	6.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.481	0.576	0.000
C2	0.000	0.700	0.000
C3	0.816	-0.385	0.000
C4	2.326	-0.335	0.000
O5	-2.104	-0.526	0.000
H6	-2.051	1.522	0.000
H7	0.411	1.712	0.000
H8	0.349	-1.374	0.000
H9	2.688	0.703	0.000
H10	2.735	-0.844	0.886
H11	2.735	-0.844	-0.886

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4859	2.4897	3.9140	1.2657	1.1047	2.2074	2.6736	4.1705	4.5359	4.5359
C2	1.4859		1.3574	2.5456	2.4353	2.2093	1.0931	2.1031	2.6878	3.2633	3.2633
C3	2.4897	1.3574		1.5104	2.9241	3.4430	2.1361	1.0943	2.1646	2.1629	2.1629
C4	3.9140	2.5456	1.5104		4.4344	4.7541	2.8032	2.2336	1.0991	1.1004	1.1004
O5	1.2657	2.4353	2.9241	4.4344		2.0485	3.3674	2.5957	4.9472	4.9305	4.9305
H6	1.1047	2.2093	3.4430	4.7541	2.0485		2.4693	3.7608	4.8087	5.4117	5.4117
H7	2.2074	1.0931	2.1361	2.8032	3.3674	2.4693		3.0874	2.4904	3.5665	3.5665
H8	2.6736	2.1031	1.0943	2.2336	2.5957	3.7608	3.0874		3.1281	2.6004	2.6004
H9	4.1705	2.6878	2.1646	1.0991	4.9472	4.8087	2.4904	3.1281		1.7827	1.7827
H10	4.5359	3.2633	2.1629	1.1004	4.9305	5.4117	3.5665	2.6004	1.7827		1.7711
H11	4.5359	3.2633	2.1629	1.1004	4.9305	5.4117	3.5665	2.6004	1.7827	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.171	C1	C2	H7	116.900
C2	C1	O5	124.318	C2	C1	H6	116.258
C2	C3	C4	125.077	C2	C3	H8	117.737
C3	C2	H7	120.929	C3	C4	H9	111.118
C3	C4	H10	110.904	C3	C4	H11	110.904
C4	C3	H8	117.186	O5	C1	H6	119.424
H9	C4	H10	108.298	H9	C4	H11	108.298
H10	C4	H11	107.178

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

using model chemistry: MP2=FULL/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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Number	Element	Mulliken
1	C	0.321
2	C	-0.308
3	C	-0.072
4	C	-0.515
5	O	-0.567
6	H	0.170
7	H	0.193
8	H	0.233
9	H	0.176
10	H	0.185
11	H	0.185

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2=FULL/6-31G

States and conformations

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