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	hartrees
Energy at 0K	-229.034675
Energy at 298.15K	-229.040566
Nuclear repulsion energy	153.568694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3050	11.78
2	A'	3127	3030	4.63
3	A'	3088	2993	13.35
4	A'	3019	2926	13.56
5	A'	2934	2844	143.30
6	A'	1712	1659	16.51
7	A'	1630	1579	73.67
8	A'	1566	1518	15.20
9	A'	1479	1433	5.01
10	A'	1451	1407	2.97
11	A'	1363	1321	6.88
12	A'	1348	1306	18.07
13	A'	1138	1103	4.51
14	A'	1012	980	16.69
15	A'	890	862	25.92
16	A'	741	718	32.31
17	A'	400	388	2.27
18	A'	210	204	6.27
19	A"	3071	2976	16.28
20	A"	1562	1514	7.14
21	A"	1127	1092	0.00
22	A"	1036	1004	0.26
23	A"	1015	984	42.57
24	A"	781	757	0.78
25	A"	270	261	8.50
26	A"	207	201	0.11
27	A"	153	148	3.39

Atom	x (Å)	y (Å)	z (Å)
C1	-1.489	0.559	0.000
C2	0.000	0.723	0.000
C3	0.798	-0.361	0.000
C4	2.318	-0.338	0.000
O5	-2.066	-0.549	0.000
H6	-2.061	1.507	0.000
H7	0.396	1.740	0.000
H8	0.314	-1.342	0.000
H9	2.695	0.695	0.000
H10	2.710	-0.855	0.889
H11	2.710	-0.855	-0.889

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4976	2.4647	3.9106	1.2495	1.1066	2.2242	2.6201	4.1854	4.5188	4.5188
C2	1.4976		1.3462	2.5490	2.4260	2.2045	1.0912	2.0892	2.6948	3.2598	3.2598
C3	2.4647	1.3462		1.5201	2.8697	3.4145	2.1391	1.0940	2.1711	2.1658	2.1658
C4	3.9106	2.5490	1.5201		4.3886	4.7510	2.8300	2.2416	1.0994	1.1009	1.1009
O5	1.2495	2.4260	2.8697	4.3886		2.0555	3.3616	2.5084	4.9202	4.8673	4.8673
H6	1.1066	2.2045	3.4145	4.7510	2.0555		2.4680	3.7087	4.8240	5.3970	5.3970
H7	2.2242	1.0912	2.1391	2.8300	3.3616	2.4680		3.0833	2.5247	3.5888	3.5888
H8	2.6201	2.0892	1.0940	2.2416	2.5084	3.7087	3.0833		3.1335	2.6015	2.6015
H9	4.1854	2.6948	2.1711	1.0994	4.9202	4.8240	2.5247	3.1335		1.7873	1.7873
H10	4.5188	3.2598	2.1658	1.1009	4.8673	5.3970	3.5888	2.6015	1.7873		1.7778
H11	4.5188	3.2598	2.1658	1.1009	4.8673	5.3970	3.5888	2.6015	1.7873	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.056	C1	C2	H7	117.580
C2	C1	O5	123.795	C2	C1	H6	114.841
C2	C3	C4	125.458	C2	C3	H8	117.405
C3	C2	H7	122.364	C3	C4	H9	110.932
C3	C4	H10	110.421	C3	C4	H11	110.421
C4	C3	H8	117.137	O5	C1	H6	121.364
H9	C4	H10	108.644	H9	C4	H11	108.644
H10	C4	H11	107.689

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

using model chemistry: QCISD/3-21G

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	0.346
2	C	-0.407
3	C	-0.132
4	C	-0.631
5	O	-0.554
6	H	0.200
7	H	0.232
8	H	0.271
9	H	0.219
10	H	0.229
11	H	0.229

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: QCISD/3-21G

States and conformations

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