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	hartrees
Energy at 0K	-228.955756
Energy at 298.15K	-228.961765
Nuclear repulsion energy	154.873024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3035	9.99
2	A'	3228	3016	3.14
3	A'	3185	2976	12.78
4	A'	3112	2908	10.62
5	A'	3051	2851	139.52
6	A'	1801	1683	22.86
7	A'	1741	1627	113.79
8	A'	1605	1500	17.09
9	A'	1522	1422	5.59
10	A'	1505	1406	4.69
11	A'	1411	1319	5.00
12	A'	1393	1302	23.08
13	A'	1177	1100	5.44
14	A'	1050	981	19.60
15	A'	926	865	24.27
16	A'	769	719	39.76
17	A'	415	388	2.98
18	A'	218	204	6.63
19	A"	3163	2955	14.34
20	A"	1600	1495	8.73
21	A"	1171	1094	0.02
22	A"	1095	1023	2.27
23	A"	1065	996	48.24
24	A"	828	774	0.74
25	A"	276	258	9.79
26	A"	215	201	0.03
27	A"	156	146	4.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.478	0.552	0.000
C2	0.000	0.714	0.000
C3	0.792	-0.358	0.000
C4	2.302	-0.334	0.000
O5	-2.053	-0.539	0.000
H6	-2.043	1.492	0.000
H7	0.393	1.723	0.000
H8	0.315	-1.334	0.000
H9	2.679	0.690	0.000
H10	2.691	-0.850	0.882
H11	2.691	-0.850	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4867	2.4454	3.8822	1.2328	1.0974	2.2072	2.6017	4.1594	4.4857	4.4857
C2	1.4867		1.3328	2.5291	2.4048	2.1865	1.0833	2.0716	2.6793	3.2349	3.2349
C3	2.4454	1.3328		1.5101	2.8505	3.3857	2.1195	1.0860	2.1590	2.1508	2.1508
C4	3.8822	2.5291	1.5101		4.3596	4.7133	2.8067	2.2245	1.0915	1.0936	1.0936
O5	1.2328	2.4048	2.8505	4.3596		2.0311	3.3313	2.4976	4.8891	4.8350	4.8350
H6	1.0974	2.1865	3.3857	4.7133	2.0311		2.4468	3.6807	4.7900	5.3550	5.3550
H7	2.2072	1.0833	2.1195	2.8067	3.3313	2.4468		3.0582	2.5091	3.5613	3.5613
H8	2.6017	2.0716	1.0860	2.2245	2.4976	3.6807	3.0582		3.1125	2.5802	2.5802
H9	4.1594	2.6793	2.1590	1.0915	4.8891	4.7900	2.5091	3.1125		1.7753	1.7753
H10	4.4857	3.2349	2.1508	1.0936	4.8350	5.3550	3.5613	2.5802	1.7753		1.7644
H11	4.4857	3.2349	2.1508	1.0936	4.8350	5.3550	3.5613	2.5802	1.7753	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.201	C1	C2	H7	117.509
C2	C1	O5	124.056	C2	C1	H6	114.752
C2	C3	C4	125.535	C2	C3	H8	117.480
C3	C2	H7	122.290	C3	C4	H9	111.145
C3	C4	H10	110.359	C3	C4	H11	110.359
C4	C3	H8	116.985	O5	C1	H6	121.192
H9	C4	H10	108.667	H9	C4	H11	108.667
H10	C4	H11	107.546

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

using model chemistry: CISD/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	0.354
2	C	-0.411
3	C	-0.133
4	C	-0.635
5	O	-0.555
6	H	0.197
7	H	0.232
8	H	0.270
9	H	0.220
10	H	0.230
11	H	0.230

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: CISD/3-21G*

States and conformations

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