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	hartrees
Energy at 0K	-232.552976
Energy at 298.15K	-232.561558
HF Energy	-232.552976
Nuclear repulsion energy	171.901322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	2987	34.70
2	A'	3040	2941	17.09
3	A'	3020	2922	25.37
4	A'	2990	2892	24.80
5	A'	2860	2767	140.19
6	A'	1799	1741	179.76
7	A'	1509	1460	7.71
8	A'	1492	1443	2.13
9	A'	1447	1400	15.20
10	A'	1420	1374	3.72
11	A'	1415	1369	6.21
12	A'	1395	1350	18.55
13	A'	1317	1274	6.15
14	A'	1133	1097	10.39
15	A'	1044	1010	0.64
16	A'	962	931	8.22
17	A'	852	824	8.41
18	A'	693	670	15.05
19	A'	345	333	0.59
20	A'	192	186	8.45
21	A"	3084	2984	54.91
22	A"	3059	2959	0.10
23	A"	3007	2909	8.17
24	A"	1502	1453	6.83
25	A"	1326	1283	0.19
26	A"	1257	1216	0.06
27	A"	1157	1119	0.02
28	A"	952	921	0.00
29	A"	791	765	1.19
30	A"	666	645	3.37
31	A"	245	237	0.01
32	A"	173	167	2.11
33	A"	80	77	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	2.287	-0.364	0.000
H2	2.814	-1.319	0.000
H3	2.612	0.192	0.881
H4	2.612	0.192	-0.881
C5	0.772	-0.571	0.000
H6	0.476	-1.158	-0.871
H7	0.476	-1.158	0.871
C8	0.000	0.745	0.000
H9	0.263	1.360	0.869
H10	0.263	1.360	-0.869
C11	-1.503	0.604	0.000
H12	-2.056	1.567	0.000
O13	-2.100	-0.440	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0904	1.0918	1.0918	1.5290	2.1610	2.1610	2.5423	2.7977	2.7977	3.9120	4.7537	4.3881
H2	1.0904		1.7613	1.7613	2.1739	2.5000	2.5000	3.4898	3.8001	3.8001	4.7255	5.6610	4.9917
H3	1.0918	1.7613		1.7622	2.1784	3.0753	2.5277	2.8119	2.6237	3.1537	4.2287	4.9461	4.8357
H4	1.0918	1.7613	1.7622		2.1784	2.5277	3.0753	2.8119	3.1537	2.6237	4.2287	4.9461	4.8357
C5	1.5290	2.1739	2.1784	2.1784		1.0909	1.0909	1.5264	2.1784	2.1784	2.5608	3.5459	2.8755
H6	2.1610	2.5000	3.0753	2.5277	1.0909		1.7412	2.1461	3.0679	2.5271	2.7883	3.8199	2.8120
H7	2.1610	2.5000	2.5277	3.0753	1.0909	1.7412		2.1461	2.5271	3.0679	2.7883	3.8199	2.8120
C8	2.5423	3.4898	2.8119	2.8119	1.5264	2.1461	2.1461		1.0966	1.0966	1.5096	2.2144	2.4114
H9	2.7977	3.8001	2.6237	3.1537	2.1784	3.0679	2.5271	1.0966		1.7378	2.1087	2.4856	3.0953
H10	2.7977	3.8001	3.1537	2.6237	2.1784	2.5271	3.0679	1.0966	1.7378		2.1087	2.4856	3.0953
C11	3.9120	4.7255	4.2287	4.2287	2.5608	2.7883	2.7883	1.5096	2.1087	2.1087		1.1108	1.2023
H12	4.7537	5.6610	4.9461	4.9461	3.5459	3.8199	3.8199	2.2144	2.4856	2.4856	1.1108		2.0071
O13	4.3881	4.9917	4.8357	4.8357	2.8755	2.8120	2.8120	2.4114	3.0953	3.0953	1.2023	2.0071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.020	C1	C5	H7	110.020
C1	C5	C8	112.624	H2	C1	H3	107.634
H2	C1	H4	107.634	H2	C1	C5	111.081
H3	C1	H4	107.606	H3	C1	C5	111.350
H4	C1	C5	111.350	C5	C8	H9	111.246
C5	C8	H10	111.246	C5	C8	C11	115.015
H6	C5	H7	105.895	H6	C5	C8	109.026
H7	C5	C8	109.026	C8	C11	H12	114.503
C8	C11	O13	125.163	H9	C8	H10	104.810
H9	C8	C11	106.950	H10	C8	C11	106.950
H12	C11	O13	120.334

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B3LYPultrafine/aug-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	-0.722
2	H	0.179
3	H	0.188
4	H	0.188
5	C	-0.038
6	H	0.148
7	H	0.148
8	C	-0.094
9	H	0.201
10	H	0.201
11	C	-0.102
12	H	0.342
13	O	-0.640

	x	y	z	Total
	1.959	1.892	0.000	2.724
CHELPG
AIM
ESP

	x	y	z
x	9.467	-0.101	0.000
y	-0.101	8.365	0.000
z	0.000	0.000	6.612

<r²>	156.120
(<r²>)^1/2	12.495

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)