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	hartrees
Energy at 0K	-230.695907
Energy at 298.15K	-230.701774
Nuclear repulsion energy	155.807675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3049	7.89
2	A'	3227	3033	4.05
3	A'	3212	3019	4.30
4	A'	3107	2920	7.86
5	A'	2984	2804	136.06
6	A'	1778	1671	59.94
7	A'	1718	1615	115.34
8	A'	1525	1433	20.45
9	A'	1455	1368	7.29
10	A'	1434	1348	1.02
11	A'	1335	1255	1.13
12	A'	1325	1246	21.00
13	A'	1165	1095	5.61
14	A'	1048	985	10.38
15	A'	910	855	30.25
16	A'	746	701	35.26
17	A'	397	373	3.47
18	A'	205	192	4.71
19	A"	3185	2994	5.40
20	A"	1520	1429	6.91
21	A"	1093	1028	1.50
22	A"	1054	991	2.39
23	A"	1035	973	24.39
24	A"	785	738	0.00
25	A"	250	235	3.52
26	A"	211	198	0.58
27	A"	150	141	5.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.465	0.555	0.000
C2	0.000	0.701	0.000
C3	0.798	-0.372	0.000
C4	2.284	-0.342	0.000
O5	-2.052	-0.509	0.000
H6	-2.030	1.505	0.000
H7	0.405	1.706	0.000
H8	0.311	-1.342	0.000
H9	2.669	0.677	0.000
H10	2.677	-0.862	0.875
H11	2.677	-0.862	-0.875

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4722	2.4453	3.8549	1.2150	1.1060	2.1956	2.5984	4.1352	4.4642	4.4642
C2	1.4722		1.3370	2.5110	2.3822	2.1835	1.0834	2.0667	2.6687	3.2210	3.2210
C3	2.4453	1.3370		1.4865	2.8535	3.3944	2.1145	1.0861	2.1441	2.1299	2.1299
C4	3.8549	2.5110	1.4865		4.3397	4.6930	2.7794	2.2128	1.0881	1.0909	1.0909
O5	1.2150	2.3822	2.8535	4.3397		2.0146	3.3078	2.5055	4.8672	4.8225	4.8225
H6	1.1060	2.1835	3.3944	4.6930	2.0146		2.4429	3.6863	4.7710	5.3411	5.3411
H7	2.1956	1.0834	2.1145	2.7794	3.3078	2.4429		3.0496	2.4869	3.5387	3.5387
H8	2.5984	2.0667	1.0861	2.2128	2.5055	3.6863	3.0496		3.1039	2.5684	2.5684
H9	4.1352	2.6687	2.1441	1.0881	4.8672	4.7710	2.4869	3.1039		1.7696	1.7696
H10	4.4642	3.2210	2.1299	1.0909	4.8225	5.3411	3.5387	2.5684	1.7696		1.7494
H11	4.4642	3.2210	2.1299	1.0909	4.8225	5.3411	3.5387	2.5684	1.7696	1.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.956	C1	C2	H7	117.635
C2	C1	O5	124.598	C2	C1	H6	115.024
C2	C3	C4	125.493	C2	C3	H8	116.681
C3	C2	H7	121.409	C3	C4	H9	111.837
C3	C4	H10	110.515	C3	C4	H11	110.515
C4	C3	H8	117.826	O5	C1	H6	120.379
H9	C4	H10	108.601	H9	C4	H11	108.601
H10	C4	H11	106.603

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

using model chemistry: MP2=FULL/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	-0.278
3	C	-0.035
4	C	-0.445
5	O	-0.422
6	H	0.120
7	H	0.144
8	H	0.187
9	H	0.150
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=FULL/6-31G(2df,p)

States and conformations

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