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	hartrees
Energy at 0K	-230.567471
Energy at 298.15K	-230.573204
Nuclear repulsion energy	154.973311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3050	17.13
2	A'	3242	3045	1.17
3	A'	3221	3025	10.59
4	A'	3113	2924	14.24
5	A'	3033	2849	136.10
6	A'	1753	1647	31.24
7	A'	1715	1611	185.85
8	A'	1535	1441	22.72
9	A'	1460	1371	2.27
10	A'	1452	1363	2.87
11	A'	1346	1264	14.43
12	A'	1345	1263	5.96
13	A'	1171	1100	4.79
14	A'	1056	991	13.46
15	A'	918	862	29.00
16	A'	745	700	37.38
17	A'	398	374	3.04
18	A'	207	194	5.19
19	A"	3195	3000	9.11
20	A"	1520	1427	8.11
21	A"	1091	1025	4.28
22	A"	1022	960	8.47
23	A"	1001	940	32.39
24	A"	752	706	0.70
25	A"	231	217	4.63
26	A"	190	178	0.99
27	A"	115	108	6.90

Atom	x (Å)	y (Å)	z (Å)
C1	-1.469	0.560	0.000
C2	0.000	0.694	0.000
C3	0.807	-0.381	0.000
C4	2.298	-0.330	0.000
O5	-2.072	-0.514	0.000
H6	-2.037	1.504	0.000
H7	0.406	1.699	0.000
H8	0.335	-1.358	0.000
H9	2.663	0.695	0.000
H10	2.697	-0.842	0.876
H11	2.697	-0.842	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4755	2.4637	3.8709	1.2312	1.1021	2.1949	2.6335	4.1343	4.4825	4.4825
C2	1.4755		1.3452	2.5159	2.3987	2.1921	1.0841	2.0801	2.6627	3.2254	3.2254
C3	2.4637	1.3452		1.4913	2.8827	3.4128	2.1192	1.0853	2.1448	2.1333	2.1333
C4	3.8709	2.5159	1.4913		4.3739	4.7070	2.7743	2.2159	1.0880	1.0904	1.0904
O5	1.2312	2.3987	2.8827	4.3739		2.0186	3.3230	2.5511	4.8867	4.8603	4.8603
H6	1.1021	2.1921	3.4128	4.7070	2.0186		2.4511	3.7178	4.7688	5.3559	5.3559
H7	2.1949	1.0841	2.1192	2.7743	3.3230	2.4511		3.0588	2.4698	3.5320	3.5320
H8	2.6335	2.0801	1.0853	2.2159	2.5511	3.7178	3.0588		3.1039	2.5718	2.5718
H9	4.1343	2.6627	2.1448	1.0880	4.8867	4.7688	2.4698	3.1039		1.7694	1.7694
H10	4.4825	3.2254	2.1333	1.0904	4.8603	5.3559	3.5320	2.5718	1.7694		1.7520
H11	4.4825	3.2254	2.1333	1.0904	4.8603	5.3559	3.5320	2.5718	1.7694	1.7520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.650	C1	C2	H7	117.257
C2	C1	O5	124.555	C2	C1	H6	115.758
C2	C3	C4	124.918	C2	C3	H8	117.304
C3	C2	H7	121.093	C3	C4	H9	111.564
C3	C4	H10	110.481	C3	C4	H11	110.481
C4	C3	H8	117.778	O5	C1	H6	119.687
H9	C4	H10	108.634	H9	C4	H11	108.634
H10	C4	H11	106.905

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

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

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	0.266
2	C	-0.159
3	C	0.072
4	C	-0.593
5	O	-0.521
6	H	0.125
7	H	0.164
8	H	0.198
9	H	0.144
10	H	0.152
11	H	0.152

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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