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	hartrees
Energy at 0K	-230.529802
Energy at 298.15K	-230.535629
Nuclear repulsion energy	155.149282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3048	14.06
2	A'	3247	3041	4.32
3	A'	3227	3022	9.55
4	A'	3120	2922	13.12
5	A'	3023	2831	155.47
6	A'	1774	1661	34.03
7	A'	1733	1623	126.45
8	A'	1545	1447	16.92
9	A'	1468	1375	3.05
10	A'	1459	1367	4.22
11	A'	1350	1264	0.73
12	A'	1346	1260	19.64
13	A'	1173	1099	5.39
14	A'	1056	989	13.81
15	A'	922	863	28.28
16	A'	748	700	36.14
17	A'	400	374	3.49
18	A'	211	198	4.92
19	A"	3201	2998	12.22
20	A"	1536	1438	6.17
21	A"	1101	1031	1.82
22	A"	1031	966	4.91
23	A"	1017	952	24.58
24	A"	759	711	0.11
25	A"	243	227	4.32
26	A"	201	189	0.20
27	A"	142	133	5.98

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	0.559	0.000
C2	0.000	0.703	0.000
C3	0.801	-0.376	0.000
C4	2.293	-0.335	0.000
O5	-2.059	-0.519	0.000
H6	-2.041	1.504	0.000
H7	0.408	1.707	0.000
H8	0.320	-1.349	0.000
H9	2.665	0.688	0.000
H10	2.691	-0.849	0.876
H11	2.691	-0.849	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4772	2.4560	3.8676	1.2286	1.1041	2.2016	2.6158	4.1369	4.4791	4.4791
C2	1.4772		1.3435	2.5167	2.3947	2.1927	1.0842	2.0763	2.6648	3.2274	3.2274
C3	2.4560	1.3435		1.4921	2.8642	3.4075	2.1196	1.0856	2.1456	2.1360	2.1360
C4	3.8676	2.5167	1.4921		4.3560	4.7079	2.7789	2.2180	1.0885	1.0910	1.0910
O5	1.2286	2.3947	2.8642	4.3560		2.0231	3.3236	2.5196	4.8759	4.8415	4.8415
H6	1.1041	2.1927	3.4075	4.7079	2.0231		2.4578	3.7028	4.7761	5.3567	5.3567
H7	2.2016	1.0842	2.1196	2.7789	3.3236	2.4578		3.0572	2.4761	3.5372	3.5372
H8	2.6158	2.0763	1.0856	2.2180	2.5196	3.7028	3.0572		3.1058	2.5766	2.5766
H9	4.1369	2.6648	2.1456	1.0885	4.8759	4.7761	2.4761	3.1058		1.7692	1.7692
H10	4.4791	3.2274	2.1360	1.0910	4.8415	5.3567	3.5372	2.5766	1.7692		1.7525
H11	4.4791	3.2274	2.1360	1.0910	4.8415	5.3567	3.5372	2.5766	1.7692	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.013	C1	C2	H7	117.713
C2	C1	O5	124.257	C2	C1	H6	115.548
C2	C3	C4	125.053	C2	C3	H8	117.069
C3	C2	H7	121.274	C3	C4	H9	111.541
C3	C4	H10	110.607	C3	C4	H11	110.607
C4	C3	H8	117.877	O5	C1	H6	120.195
H9	C4	H10	108.534	H9	C4	H11	108.534
H10	C4	H11	106.870

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	0.382
2	C	-0.277
3	C	-0.042
4	C	-0.373
5	O	-0.539
6	H	0.110
7	H	0.142
8	H	0.184
9	H	0.132
10	H	0.141
11	H	0.141

<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)