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	hartrees
Energy at 0K	-230.183322
Energy at 298.15K	-230.189122
Nuclear repulsion energy	152.930797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3037	25.01
2	A'	3169	3032	1.66
3	A'	3137	3002	15.25
4	A'	3049	2918	16.53
5	A'	3010	2880	141.15
6	A'	1712	1638	37.77
7	A'	1612	1542	62.12
8	A'	1564	1497	17.44
9	A'	1491	1426	3.23
10	A'	1450	1387	2.27
11	A'	1368	1309	9.84
12	A'	1362	1303	9.45
13	A'	1166	1115	4.92
14	A'	1061	1015	12.07
15	A'	921	881	26.07
16	A'	742	710	33.13
17	A'	400	383	2.87
18	A'	209	200	5.95
19	A"	3122	2987	18.79
20	A"	1551	1484	8.18
21	A"	1127	1078	0.41
22	A"	1015	971	25.69
23	A"	995	952	14.62
24	A"	761	728	0.55
25	A"	247	236	6.14
26	A"	193	185	0.13
27	A"	133	127	6.46

Atom	x (Å)	y (Å)	z (Å)
C1	-1.481	0.576	0.000
C2	0.000	0.700	0.000
C3	0.816	-0.385	0.000
C4	2.326	-0.335	0.000
O5	-2.105	-0.526	0.000
H6	-2.051	1.522	0.000
H7	0.411	1.713	0.000
H8	0.349	-1.375	0.000
H9	2.688	0.703	0.000
H10	2.736	-0.844	0.886
H11	2.736	-0.844	-0.886

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4862	2.4902	3.9147	1.2659	1.1048	2.2077	2.6742	4.1711	4.5367	4.5367
C2	1.4862		1.3577	2.5461	2.4357	2.2095	1.0932	2.1034	2.6881	3.2638	3.2638
C3	2.4902	1.3577		1.5107	2.9247	3.4435	2.1364	1.0944	2.1648	2.1632	2.1632
C4	3.9147	2.5461	1.5107		4.4352	4.7548	2.8036	2.2340	1.0992	1.1005	1.1005
O5	1.2659	2.4357	2.9247	4.4352		2.0488	3.3678	2.5963	4.9479	4.9314	4.9314
H6	1.1048	2.2095	3.4435	4.7548	2.0488		2.4695	3.7615	4.8091	5.4124	5.4124
H7	2.2077	1.0932	2.1364	2.8036	3.3678	2.4695		3.0878	2.4906	3.5670	3.5670
H8	2.6742	2.1034	1.0944	2.2340	2.5963	3.7615	3.0878		3.1285	2.6007	2.6007
H9	4.1711	2.6881	2.1648	1.0992	4.9479	4.8091	2.4906	3.1285		1.7830	1.7830
H10	4.5367	3.2638	2.1632	1.1005	4.9314	5.4124	3.5670	2.6007	1.7830		1.7714
H11	4.5367	3.2638	2.1632	1.1005	4.9314	5.4124	3.5670	2.6007	1.7830	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.174	C1	C2	H7	116.897
C2	C1	O5	124.318	C2	C1	H6	116.249
C2	C3	C4	125.074	C2	C3	H8	117.744
C3	C2	H7	120.929	C3	C4	H9	111.111
C3	C4	H10	110.900	C3	C4	H11	110.900
C4	C3	H8	117.183	O5	C1	H6	119.433
H9	C4	H10	108.303	H9	C4	H11	108.303
H10	C4	H11	107.184

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

using model chemistry: MP2/6-31G

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	0.321
2	C	-0.308
3	C	-0.073
4	C	-0.515
5	O	-0.567
6	H	0.170
7	H	0.193
8	H	0.233
9	H	0.176
10	H	0.185
11	H	0.185

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/6-31G

States and conformations

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