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	hartrees
Energy at 0K	-231.867729
Energy at 298.15K	-231.876399
HF Energy	-231.033595
Nuclear repulsion energy	172.137537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3001	29.50
2	A'	3104	2940	16.44
3	A'	3076	2914	24.24
4	A'	3057	2895	19.31
5	A'	2945	2790	150.40
6	A'	1784	1690	95.82
7	A'	1546	1464	10.06
8	A'	1530	1449	2.86
9	A'	1494	1415	17.14
10	A'	1453	1376	6.56
11	A'	1442	1365	4.24
12	A'	1427	1352	14.89
13	A'	1333	1263	12.11
14	A'	1162	1100	11.11
15	A'	1090	1032	0.15
16	A'	986	933	4.74
17	A'	883	836	7.47
18	A'	708	670	13.18
19	A'	354	336	0.79
20	A'	202	191	7.85
21	A"	3168	3001	50.26
22	A"	3146	2979	0.11
23	A"	3098	2934	8.44
24	A"	1543	1462	10.26
25	A"	1356	1285	0.19
26	A"	1283	1215	0.12
27	A"	1176	1114	0.04
28	A"	966	915	0.04
29	A"	805	762	1.01
30	A"	679	643	4.79
31	A"	253	240	0.05
32	A"	177	167	1.69
33	A"	88	83	1.66

Atom	x (Å)	y (Å)	z (Å)
C1	2.273	-0.350	0.000
H2	2.805	-1.304	0.000
H3	2.594	0.210	0.883
H4	2.594	0.210	-0.883
C5	0.763	-0.559	0.000
H6	0.461	-1.145	-0.873
H7	0.461	-1.145	0.873
C8	0.000	0.758	0.000
H9	0.267	1.371	0.872
H10	0.267	1.371	-0.872
C11	-1.499	0.596	0.000
H12	-2.082	1.542	0.000
O13	-2.074	-0.473	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0924	1.0934	1.0934	1.5251	2.1632	2.1632	2.5285	2.7831	2.7831	3.8885	4.7484	4.3487
H2	1.0924		1.7649	1.7649	2.1741	2.5067	2.5067	3.4810	3.7890	3.7890	4.7044	5.6554	4.9492
H3	1.0934	1.7649		1.7661	2.1738	3.0772	2.5272	2.7945	2.6008	3.1377	4.2046	4.9419	4.7994
H4	1.0934	1.7649	1.7661		2.1738	2.5272	3.0772	2.7945	3.1377	2.6008	4.2046	4.9419	4.7994
C5	1.5251	2.1741	2.1738	2.1738		1.0936	1.0936	1.5215	2.1751	2.1751	2.5391	3.5365	2.8376
H6	2.1632	2.5067	3.0772	2.5272	1.0936		1.7454	2.1432	3.0678	2.5232	2.7626	3.8010	2.7635
H7	2.1632	2.5067	2.5272	3.0772	1.0936	1.7454		2.1432	2.5232	3.0678	2.7626	3.8010	2.7635
C8	2.5285	3.4810	2.7945	2.7945	1.5215	2.1432	2.1432		1.0991	1.0991	1.5072	2.2250	2.4112
H9	2.7831	3.7890	2.6008	3.1377	2.1751	3.0678	2.5232	1.0991		1.7445	2.1159	2.5116	3.1044
H10	2.7831	3.7890	3.1377	2.6008	2.1751	2.5232	3.0678	1.0991	1.7445		2.1159	2.5116	3.1044
C11	3.8885	4.7044	4.2046	4.2046	2.5391	2.7626	2.7626	1.5072	2.1159	2.1159		1.1114	1.2138
H12	4.7484	5.6554	4.9419	4.9419	3.5365	3.8010	3.8010	2.2250	2.5116	2.5116	1.1114		2.0147
O13	4.3487	4.9492	4.7994	4.7994	2.8376	2.7635	2.7635	2.4112	3.1044	3.1044	1.2138	2.0147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.303	C1	C5	H7	110.303
C1	C5	C8	112.180	H2	C1	H3	107.688
H2	C1	H4	107.688	H2	C1	C5	111.245
H3	C1	H4	107.724	H3	C1	C5	111.161
H4	C1	C5	111.161	C5	C8	H9	111.169
C5	C8	H10	111.169	C5	C8	C11	113.931
H6	C5	H7	105.883	H6	C5	C8	108.981
H7	C5	C8	108.981	C8	C11	H12	115.534
C8	C11	O13	124.434	H9	C8	H10	105.045
H9	C8	C11	107.525	H10	C8	C11	107.525
H12	C11	O13	120.032

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: MP2=FULL/6-311G*

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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All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)