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	hartrees
Energy at 0K	-230.552701
Energy at 298.15K	-230.558543
Nuclear repulsion energy	155.308003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3044	13.89
2	A'	3250	3037	4.66
3	A'	3231	3019	8.93
4	A'	3123	2918	12.91
5	A'	3025	2826	155.16
6	A'	1778	1661	34.93
7	A'	1737	1623	126.32
8	A'	1547	1446	17.18
9	A'	1470	1374	3.21
10	A'	1462	1366	3.94
11	A'	1352	1263	0.89
12	A'	1348	1260	19.76
13	A'	1175	1098	5.36
14	A'	1058	988	13.70
15	A'	923	863	28.37
16	A'	749	700	36.23
17	A'	401	374	3.48
18	A'	212	198	4.93
19	A"	3205	2995	11.90
20	A"	1538	1437	6.30
21	A"	1103	1031	1.80
22	A"	1035	967	3.41
23	A"	1021	954	26.18
24	A"	764	713	0.10
25	A"	245	229	4.38
26	A"	202	189	0.21
27	A"	144	134	5.90

Atom	x (Å)	y (Å)	z (Å)
C1	-1.468	0.558	0.000
C2	0.000	0.702	0.000
C3	0.800	-0.375	0.000
C4	2.290	-0.335	0.000
O5	-2.057	-0.519	0.000
H6	-2.039	1.502	0.000
H7	0.408	1.706	0.000
H8	0.319	-1.347	0.000
H9	2.663	0.687	0.000
H10	2.688	-0.848	0.875
H11	2.688	-0.848	-0.875

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4755	2.4531	3.8633	1.2275	1.1032	2.1993	2.6123	4.1330	4.4741	4.4741
C2	1.4755		1.3419	2.5141	2.3926	2.1902	1.0832	2.0738	2.6626	3.2240	3.2240
C3	2.4531	1.3419		1.4903	2.8616	3.4036	2.1174	1.0846	2.1435	2.1336	2.1336
C4	3.8633	2.5141	1.4903		4.3516	4.7027	2.7765	2.2157	1.0873	1.0898	1.0898
O5	1.2275	2.3926	2.8616	4.3516		2.0213	3.3206	2.5167	4.8716	4.8365	4.8365
H6	1.1032	2.1902	3.4036	4.7027	2.0213		2.4548	3.6983	4.7716	5.3509	5.3509
H7	2.1993	1.0832	2.1174	2.7765	3.3206	2.4548		3.0540	2.4746	3.5340	3.5340
H8	2.6123	2.0738	1.0846	2.2157	2.5167	3.6983	3.0540		3.1027	2.5738	2.5738
H9	4.1330	2.6626	2.1435	1.0873	4.8716	4.7716	2.4746	3.1027		1.7673	1.7673
H10	4.4741	3.2240	2.1336	1.0898	4.8365	5.3509	3.5340	2.5738	1.7673		1.7505
H11	4.4741	3.2240	2.1336	1.0898	4.8365	5.3509	3.5340	2.5738	1.7673	1.7505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.006	C1	C2	H7	117.714
C2	C1	O5	124.290	C2	C1	H6	115.521
C2	C3	C4	125.082	C2	C3	H8	117.042
C3	C2	H7	121.280	C3	C4	H9	111.561
C3	C4	H10	110.609	C3	C4	H11	110.609
C4	C3	H8	117.876	O5	C1	H6	120.189
H9	C4	H10	108.529	H9	C4	H11	108.529
H10	C4	H11	106.854

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	0.382
2	C	-0.277
3	C	-0.042
4	C	-0.373
5	O	-0.539
6	H	0.110
7	H	0.142
8	H	0.184
9	H	0.132
10	H	0.141
11	H	0.141

<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)