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	hartrees
Energy at 0K	-230.842255
Energy at 298.15K	-230.848126
Nuclear repulsion energy	156.079238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3066	9.59
2	A'	3212	3050	2.61
3	A'	3174	3013	9.66
4	A'	3085	2929	10.25
5	A'	2985	2834	140.73
6	A'	1766	1677	50.56
7	A'	1719	1632	146.65
8	A'	1510	1434	22.86
9	A'	1458	1384	4.98
10	A'	1420	1348	1.06
11	A'	1331	1263	1.78
12	A'	1327	1260	19.44
13	A'	1161	1102	4.23
14	A'	1045	992	12.61
15	A'	905	859	31.82
16	A'	748	710	37.51
17	A'	396	376	3.21
18	A'	204	193	4.73
19	A"	3145	2986	6.92
20	A"	1504	1428	7.74
21	A"	1096	1041	4.35
22	A"	1058	1005	3.25
23	A"	1036	984	28.87
24	A"	799	759	0.19
25	A"	251	238	3.62
26	A"	211	200	1.02
27	A"	139	132	5.49

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	0.552	0.000
C2	0.000	0.692	0.000
C3	0.801	-0.374	0.000
C4	2.283	-0.331	0.000
O5	-2.055	-0.509	0.000
H6	-2.025	1.496	0.000
H7	0.407	1.690	0.000
H8	0.323	-1.342	0.000
H9	2.654	0.688	0.000
H10	2.679	-0.846	0.872
H11	2.679	-0.846	-0.872

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4698	2.4467	3.8488	1.2152	1.0986	2.1890	2.6036	4.1191	4.4575	4.4575
C2	1.4698		1.3339	2.5017	2.3805	2.1791	1.0775	2.0598	2.6538	3.2095	3.2095
C3	2.4467	1.3339		1.4822	2.8599	3.3895	2.1012	1.0798	2.1354	2.1231	2.1231
C4	3.8488	2.5017	1.4822		4.3419	4.6798	2.7571	2.2055	1.0844	1.0873	1.0873
O5	1.2152	2.3805	2.8599	4.3419		2.0052	3.3012	2.5200	4.8588	4.8255	4.8255
H6	1.0986	2.1791	3.3895	4.6798	2.0052		2.4403	3.6838	4.7484	5.3266	5.3266
H7	2.1890	1.0775	2.1012	2.7571	3.3012	2.4403		3.0331	2.4597	3.5140	3.5140
H8	2.6036	2.0598	1.0798	2.2055	2.5200	3.6838	3.0331		3.0911	2.5607	2.5607
H9	4.1191	2.6538	2.1354	1.0844	4.8588	4.7484	2.4597	3.0911		1.7646	1.7646
H10	4.4575	3.2095	2.1231	1.0873	4.8255	5.3266	3.5140	2.5607	1.7646		1.7445
H11	4.4575	3.2095	2.1231	1.0873	4.8255	5.3266	3.5140	2.5607	1.7646	1.7445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.464	C1	C2	H7	117.667
C2	C1	O5	124.628	C2	C1	H6	115.325
C2	C3	C4	125.252	C2	C3	H8	116.773
C3	C2	H7	120.869	C3	C4	H9	111.667
C3	C4	H10	110.487	C3	C4	H11	110.487
C4	C3	H8	117.975	O5	C1	H6	120.048
H9	C4	H10	108.683	H9	C4	H11	108.683
H10	C4	H11	106.678

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

using model chemistry: MP2=FULL/cc-pVTZ

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	0.202
2	C	-0.261
3	C	-0.069
4	C	-0.249
5	O	-0.374
6	H	0.095
7	H	0.163
8	H	0.186
9	H	0.100
10	H	0.103
11	H	0.103

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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