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	hartrees
Energy at 0K	-231.228752
Energy at 298.15K	-231.234602
Nuclear repulsion energy	153.637804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3048	5.62
2	A'	3133	3013	22.25
3	A'	3115	2995	0.60
4	A'	3028	2911	9.93
5	A'	2865	2755	105.30
6	A'	1789	1720	306.04
7	A'	1711	1645	59.68
8	A'	1475	1419	21.27
9	A'	1412	1358	2.58
10	A'	1402	1348	5.49
11	A'	1325	1275	3.80
12	A'	1273	1224	0.69
13	A'	1168	1123	60.99
14	A'	1102	1059	17.95
15	A'	941	904	29.72
16	A'	544	523	8.11
17	A'	459	441	2.60
18	A'	206	198	6.48
19	A"	3078	2960	8.43
20	A"	1469	1413	9.04
21	A"	1068	1027	1.74
22	A"	1032	992	2.63
23	A"	1009	970	36.72
24	A"	798	768	0.00
25	A"	301	289	7.80
26	A"	201	193	0.37
27	A"	129	124	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	2.373	-0.488	0.000
C2	0.896	-0.648	0.000
C3	0.000	0.342	0.000
C4	-1.434	0.055	0.000
O5	-2.304	0.892	0.000
H6	-1.686	-1.029	0.000
H7	0.293	1.387	0.000
H8	0.520	-1.670	0.000
H9	2.671	0.560	0.000
H10	2.813	-0.976	0.875
H11	2.813	-0.976	-0.875

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4853	2.5138	3.8453	4.8766	4.0952	2.7999	2.1978	1.0896	1.0941	1.0941
C2	1.4853		1.3348	2.4336	3.5517	2.6107	2.1217	1.0893	2.1467	2.1321	2.1321
C3	2.5138	1.3348		1.4624	2.3691	2.1733	1.0854	2.0776	2.6800	3.2268	3.2268
C4	3.8453	2.4336	1.4624		1.2081	1.1127	2.1813	2.6059	4.1360	4.4564	4.4564
O5	4.8766	3.5517	2.3691	1.2081		2.0184	2.6441	3.8132	4.9864	5.5170	5.5170
H6	4.0952	2.6107	2.1733	1.1127	2.0184		3.1234	2.2975	4.6382	4.5836	4.5836
H7	2.7999	2.1217	1.0854	2.1813	2.6441	3.1234		3.0649	2.5175	3.5629	3.5629
H8	2.1978	1.0893	2.0776	2.6059	3.8132	2.2975	3.0649		3.0983	2.5502	2.5502
H9	1.0896	2.1467	2.6800	4.1360	4.9864	4.6382	2.5175	3.0983		1.7733	1.7733
H10	1.0941	2.1321	3.2268	4.4564	5.5170	4.5836	3.5629	2.5502	1.7733		1.7501
H11	1.0941	2.1321	3.2268	4.4564	5.5170	4.5836	3.5629	2.5502	1.7733	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.010	C1	C2	H8	116.374
C2	C1	H9	112.049	C2	C1	H10	110.587
C2	C1	H11	110.587	C2	C3	C4	120.848
C2	C3	H7	122.151	C3	C2	H8	117.617
C3	C4	O5	124.760	C3	C4	H6	114.443
C4	C3	H7	117.001	O5	C4	H6	120.797
H9	C1	H10	108.598	H9	C1	H11	108.598
H10	C1	H11	106.221

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)

using model chemistry: B3PW91/cc-pVTZ

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	-0.232
2	C	-0.099
3	C	-0.125
4	C	0.152
5	O	-0.272
6	H	0.033
7	H	0.123
8	H	0.116
9	H	0.099
10	H	0.103
11	H	0.103

<r²>	159.943
(<r²>)^1/2	12.647

All results from a given calculation for CHOCHCHCH3 (2-Butenal)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)