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	hartrees
Energy at 0K	-232.313485
Energy at 298.15K	-232.321972
HF Energy	-232.313485
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3064	3004	43.69
2	A'	3006	2947	23.45
3	A'	2985	2926	31.97
4	A'	2949	2891	27.80
5	A'	2796	2742	199.10
6	A'	1778	1743	137.78
7	A'	1509	1479	4.29
8	A'	1490	1461	2.31
9	A'	1448	1420	13.14
10	A'	1416	1388	0.49
11	A'	1406	1378	6.30
12	A'	1384	1356	20.00
13	A'	1301	1275	3.68
14	A'	1121	1099	11.61
15	A'	1038	1018	0.38
16	A'	951	932	7.88
17	A'	842	826	10.29
18	A'	684	670	11.83
19	A'	344	337	0.60
20	A'	196	192	8.00
21	A"	3061	3001	71.68
22	A"	3036	2976	0.10
23	A"	2975	2917	13.13
24	A"	1505	1475	5.99
25	A"	1315	1289	0.17
26	A"	1244	1219	0.07
27	A"	1136	1114	0.12
28	A"	936	917	0.05
29	A"	781	765	1.94
30	A"	658	645	3.40
31	A"	248	243	0.04
32	A"	169	166	0.76
33	A"	72	71	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	2.293	-0.359	0.000
H2	2.824	-1.322	0.000
H3	2.620	0.204	0.888
H4	2.620	0.204	-0.888
C5	0.774	-0.567	0.000
H6	0.471	-1.158	-0.878
H7	0.471	-1.158	0.878
C8	0.000	0.754	0.000
H9	0.267	1.378	0.875
H10	0.267	1.378	-0.875
C11	-1.508	0.602	0.000
H12	-2.071	1.573	0.000
O13	-2.103	-0.460	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0997	1.1012	1.1012	1.5334	2.1747	2.1747	2.5489	2.8082	2.8082	3.9205	4.7727	4.3976
H2	1.0997		1.7775	1.7775	2.1849	2.5174	2.5174	3.5051	3.8200	3.8200	4.7402	5.6873	5.0024
H3	1.1012	1.7775		1.7768	2.1886	3.0968	2.5438	2.8202	2.6291	3.1654	4.2404	4.9663	4.8513
H4	1.1012	1.7775	1.7768		2.1886	2.5438	3.0968	2.8202	3.1654	2.6291	4.2404	4.9663	4.8513
C5	1.5334	2.1849	2.1886	2.1886		1.1004	1.1004	1.5311	2.1918	2.1918	2.5640	3.5602	2.8792
H6	2.1747	2.5174	3.0968	2.5438	1.1004		1.7556	2.1553	3.0885	2.5432	2.7896	3.8324	2.8076
H7	2.1747	2.5174	2.5438	3.0968	1.1004	1.7556		2.1553	2.5432	3.0885	2.7896	3.8324	2.8076
C8	2.5489	3.5051	2.8202	2.8202	1.5311	2.1553	2.1553		1.1069	1.1069	1.5152	2.2271	2.4283
H9	2.8082	3.8200	2.6291	3.1654	2.1918	3.0885	2.5432	1.1069		1.7490	2.1248	2.5037	3.1240
H10	2.8082	3.8200	3.1654	2.6291	2.1918	2.5432	3.0885	1.1069	1.7490		2.1248	2.5037	3.1240
C11	3.9205	4.7402	4.2404	4.2404	2.5640	2.7896	2.7896	1.5152	2.1248	2.1248		1.1224	1.2180
H12	4.7727	5.6873	4.9663	4.9663	3.5602	3.8324	3.8324	2.2271	2.5037	2.5037	1.1224		2.0335
O13	4.3976	5.0024	4.8513	4.8513	2.8792	2.8076	2.8076	2.4283	3.1240	3.1240	1.2180	2.0335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.212	C1	C5	H7	110.212
C1	C5	C8	112.708	H2	C1	H3	107.656
H2	C1	H4	107.656	H2	C1	C5	111.202
H3	C1	H4	107.520	H3	C1	C5	111.309
H4	C1	C5	111.309	C5	C8	H9	111.277
C5	C8	H10	111.277	C5	C8	C11	114.744
H6	C5	H7	105.697	H6	C5	C8	108.880
H7	C5	C8	108.880	C8	C11	H12	114.831
C8	C11	O13	124.909	H9	C8	H10	104.427
H9	C8	C11	107.248	H10	C8	C11	107.248
H12	C11	O13	120.260

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B97D3/6-31G*

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	-0.459
2	H	0.154
3	H	0.147
4	H	0.147
5	C	-0.254
6	H	0.158
7	H	0.158
8	C	-0.351
9	H	0.165
10	H	0.165
11	C	0.238
12	H	0.100
13	O	-0.368

	x	y	z	Total
	1.742	1.733	0.000	2.457
CHELPG
AIM
ESP

	x	y	z
x	7.908	-0.120	0.000
y	-0.120	7.107	0.000
z	0.000	0.000	5.407

<r²>	156.410
(<r²>)^1/2	12.506

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)