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	hartrees
Energy at 0K	-231.871769
Energy at 298.15K	-231.880411
HF Energy	-231.012094
Nuclear repulsion energy	172.373913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3199	3022	18.70
2	A'	3126	2952	11.95
3	A'	3102	2930	16.49
4	A'	3080	2909	12.25
5	A'	2961	2797	122.78
6	A'	1790	1691	91.89
7	A'	1537	1451	4.83
8	A'	1516	1431	2.90
9	A'	1477	1395	12.19
10	A'	1438	1358	4.69
11	A'	1434	1354	3.35
12	A'	1409	1331	16.23
13	A'	1319	1246	4.95
14	A'	1155	1091	10.06
15	A'	1083	1023	0.05
16	A'	979	925	5.42
17	A'	877	829	7.67
18	A'	701	662	13.00
19	A'	347	327	0.85
20	A'	196	185	7.59
21	A"	3196	3019	30.23
22	A"	3173	2997	1.03
23	A"	3124	2951	4.39
24	A"	1532	1447	6.48
25	A"	1338	1263	0.15
26	A"	1267	1197	0.08
27	A"	1166	1101	0.02
28	A"	955	902	0.00
29	A"	796	752	1.47
30	A"	678	640	3.40
31	A"	258	244	0.02
32	A"	181	171	1.65
33	A"	84	79	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	2.269	-0.348	0.000
H2	2.800	-1.301	0.000
H3	2.588	0.212	0.882
H4	2.588	0.212	-0.882
C5	0.758	-0.558	0.000
H6	0.454	-1.141	-0.872
H7	0.454	-1.141	0.872
C8	0.000	0.761	0.000
H9	0.262	1.375	0.871
H10	0.262	1.375	-0.871
C11	-1.496	0.594	0.000
H12	-2.076	1.540	0.000
O13	-2.065	-0.478	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0908	1.0921	1.0921	1.5254	2.1638	2.1638	2.5256	2.7850	2.7850	3.8813	4.7373	4.3353
H2	1.0908		1.7636	1.7636	2.1731	2.5076	2.5076	3.4775	3.7897	3.7897	4.6957	5.6431	4.9337
H3	1.0921	1.7636		1.7631	2.1723	3.0755	2.5268	2.7888	2.6008	3.1362	4.1959	4.9289	4.7854
H4	1.0921	1.7636	1.7631		2.1723	2.5268	3.0755	2.7888	3.1362	2.6008	4.1959	4.9289	4.7854
C5	1.5254	2.1731	2.1723	2.1723		1.0923	1.0923	1.5214	2.1775	2.1775	2.5315	3.5258	2.8236
H6	2.1638	2.5076	3.0755	2.5268	1.0923		1.7438	2.1417	3.0673	2.5240	2.7526	3.7884	2.7468
H7	2.1638	2.5076	2.5268	3.0755	1.0923	1.7438		2.1417	2.5240	3.0673	2.7526	3.7884	2.7468
C8	2.5256	3.4775	2.7888	2.7888	1.5214	2.1417	2.1417		1.0974	1.0974	1.5057	2.2171	2.4080
H9	2.7850	3.7897	2.6008	3.1362	2.1775	3.0673	2.5240	1.0974		1.7422	2.1121	2.5004	3.0994
H10	2.7850	3.7897	3.1362	2.6008	2.1775	2.5240	3.0673	1.0974	1.7422		2.1121	2.5004	3.0994
C11	3.8813	4.6957	4.1959	4.1959	2.5315	2.7526	2.7526	1.5057	2.1121	2.1121		1.1094	1.2132
H12	4.7373	5.6431	4.9289	4.9289	3.5258	3.7884	3.7884	2.2171	2.5004	2.5004	1.1094		2.0179
O13	4.3353	4.9337	4.7854	4.7854	2.8236	2.7468	2.7468	2.4080	3.0994	3.0994	1.2132	2.0179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.417	C1	C5	H7	110.417
C1	C5	C8	111.980	H2	C1	H3	107.788
H2	C1	H4	107.788	H2	C1	C5	111.243
H3	C1	H4	107.652	H3	C1	C5	111.102
H4	C1	C5	111.102	C5	C8	H9	111.474
C5	C8	H10	111.474	C5	C8	C11	113.497
H6	C5	H7	105.926	H6	C5	C8	108.952
H7	C5	C8	108.952	C8	C11	H12	115.112
C8	C11	O13	124.308	H9	C8	H10	105.081
H9	C8	C11	107.424	H10	C8	C11	107.424
H12	C11	O13	120.580

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)