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	hartrees
Energy at 0K	-230.525001
Energy at 298.15K	-230.530803
Nuclear repulsion energy	154.751377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3039	9.06
2	A'	3187	3035	10.16
3	A'	3148	2998	15.05
4	A'	3060	2914	15.69
5	A'	2976	2834	147.44
6	A'	1799	1713	67.77
7	A'	1738	1655	132.94
8	A'	1538	1464	16.60
9	A'	1468	1398	1.24
10	A'	1459	1390	7.09
11	A'	1351	1287	3.17
12	A'	1349	1284	22.05
13	A'	1166	1110	6.13
14	A'	1053	1002	15.72
15	A'	920	877	25.09
16	A'	748	713	38.68
17	A'	400	381	3.27
18	A'	213	202	5.24
19	A"	3123	2974	16.20
20	A"	1528	1455	7.08
21	A"	1106	1053	1.14
22	A"	1027	978	0.21
23	A"	1005	958	34.22
24	A"	763	727	0.45
25	A"	242	230	5.60
26	A"	198	189	0.01
27	A"	140	133	6.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.477	0.557	0.000
C2	0.000	0.702	0.000
C3	0.803	-0.376	0.000
C4	2.301	-0.336	0.000
O5	-2.065	-0.517	0.000
H6	-2.054	1.506	0.000
H7	0.405	1.715	0.000
H8	0.327	-1.358	0.000
H9	2.677	0.694	0.000
H10	2.702	-0.853	0.882
H11	2.702	-0.853	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4840	2.4633	3.8823	1.2242	1.1100	2.2090	2.6310	4.1565	4.4976	4.4976
C2	1.4840		1.3435	2.5241	2.3972	2.2056	1.0910	2.0855	2.6772	3.2393	3.2393
C3	2.4633	1.3435		1.4990	2.8708	3.4205	2.1283	1.0916	2.1582	2.1476	2.1476
C4	3.8823	2.5241	1.4990		4.3695	4.7282	2.7933	2.2235	1.0960	1.0984	1.0984
O5	1.2242	2.3972	2.8708	4.3695		2.0223	3.3280	2.5350	4.8938	4.8589	4.8589
H6	1.1100	2.2056	3.4205	4.7282	2.0223		2.4671	3.7240	4.8001	5.3810	5.3810
H7	2.2090	1.0910	2.1283	2.7933	3.3280	2.4671		3.0740	2.4916	3.5564	3.5564
H8	2.6310	2.0855	1.0916	2.2235	2.5350	3.7240	3.0740		3.1201	2.5836	2.5836
H9	4.1565	2.6772	2.1582	1.0960	4.8938	4.8001	2.4916	3.1201		1.7807	1.7807
H10	4.4976	3.2393	2.1476	1.0984	4.8589	5.3810	3.5564	2.5836	1.7807		1.7650
H11	4.4976	3.2393	2.1476	1.0984	4.8589	5.3810	3.5564	2.5836	1.7807	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.111	C1	C2	H7	117.337
C2	C1	O5	124.263	C2	C1	H6	115.728
C2	C3	C4	125.157	C2	C3	H8	117.457
C3	C2	H7	121.553	C3	C4	H9	111.599
C3	C4	H10	110.606	C3	C4	H11	110.606
C4	C3	H8	117.386	O5	C1	H6	120.009
H9	C4	H10	108.478	H9	C4	H11	108.478
H10	C4	H11	106.922

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

using model chemistry: QCISD/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	0.324
2	C	-0.326
3	C	-0.086
4	C	-0.527
5	O	-0.525
6	H	0.156
7	H	0.194
8	H	0.235
9	H	0.181
10	H	0.187
11	H	0.187

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: QCISD/6-31G*

States and conformations

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