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	hartrees
Energy at 0K	-229.025188
Energy at 298.15K	-229.031065
Nuclear repulsion energy	153.790648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3018	12.24
2	A'	3139	3002	4.73
3	A'	3099	2964	13.86
4	A'	3030	2898	13.73
5	A'	2964	2835	130.38
6	A'	1742	1666	8.21
7	A'	1692	1619	47.32
8	A'	1574	1505	10.94
9	A'	1483	1419	5.07
10	A'	1469	1405	5.05
11	A'	1373	1313	4.25
12	A'	1356	1297	14.25
13	A'	1143	1093	4.57
14	A'	1020	976	12.77
15	A'	897	858	22.20
16	A'	746	714	35.85
17	A'	403	385	2.53
18	A'	211	202	5.79
19	A"	3083	2949	17.12
20	A"	1566	1498	7.10
21	A"	1130	1080	0.00
22	A"	1039	994	0.11
23	A"	1019	975	43.28
24	A"	785	751	0.29
25	A"	264	253	7.85
26	A"	204	195	0.12
27	A"	150	143	3.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.490	0.556	0.000
C2	0.000	0.714	0.000
C3	0.800	-0.364	0.000
C4	2.319	-0.333	0.000
O5	-2.069	-0.542	0.000
H6	-2.058	1.504	0.000
H7	0.395	1.731	0.000
H8	0.325	-1.349	0.000
H9	2.689	0.702	0.000
H10	2.714	-0.847	0.888
H11	2.714	-0.847	-0.888

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4982	2.4675	3.9108	1.2416	1.1047	2.2208	2.6307	4.1819	4.5206	4.5206
C2	1.4982		1.3421	2.5438	2.4201	2.2045	1.0909	2.0879	2.6895	3.2549	3.2549
C3	2.4675	1.3421		1.5193	2.8737	3.4139	2.1335	1.0932	2.1697	2.1655	2.1655
C4	3.9108	2.5438	1.5193		4.3921	4.7463	2.8210	2.2379	1.0989	1.1003	1.1003
O5	1.2416	2.4201	2.8737	4.3921		2.0458	3.3519	2.5253	4.9180	4.8744	4.8744
H6	1.1047	2.2045	3.4139	4.7463	2.0458		2.4636	3.7165	4.8149	5.3939	5.3939
H7	2.2208	1.0909	2.1335	2.8210	3.3519	2.4636		3.0802	2.5148	3.5799	3.5799
H8	2.6307	2.0879	1.0932	2.2379	2.5253	3.7165	3.0802		3.1300	2.5986	2.5986
H9	4.1819	2.6895	2.1697	1.0989	4.9180	4.8149	2.5148	3.1300		1.7857	1.7857
H10	4.5206	3.2549	2.1655	1.1003	4.8744	5.3939	3.5799	2.5986	1.7857		1.7768
H11	4.5206	3.2549	2.1655	1.1003	4.8744	5.3939	3.5799	2.5986	1.7857	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.530	C1	C2	H7	117.259
C2	C1	O5	123.818	C2	C1	H6	114.924
C2	C3	C4	125.386	C2	C3	H8	117.675
C3	C2	H7	122.211	C3	C4	H9	110.911
C3	C4	H10	110.495	C3	C4	H11	110.495
C4	C3	H8	116.939	O5	C1	H6	121.259
H9	C4	H10	108.580	H9	C4	H11	108.580
H10	C4	H11	107.685

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

using model chemistry: CCD/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	0.349
2	C	-0.406
3	C	-0.134
4	C	-0.631
5	O	-0.553
6	H	0.199
7	H	0.231
8	H	0.270
9	H	0.219
10	H	0.228
11	H	0.228

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CCD/3-21G*

States and conformations

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