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	hartrees
Energy at 0K	-232.357016
Energy at 298.15K	-232.365323
Nuclear repulsion energy	173.531181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3045	3021	26.56
2	A'	3036	3013	59.61
3	A'	2991	2968	8.53
4	A'	2969	2946	18.07
5	A'	2735	2714	131.24
6	A'	1751	1738	160.67
7	A'	1489	1477	10.27
8	A'	1481	1470	6.24
9	A'	1401	1390	0.37
10	A'	1383	1373	2.79
11	A'	1278	1269	1.93
12	A'	1152	1143	2.20
13	A'	1141	1132	6.16
14	A'	880	873	22.93
15	A'	820	814	21.83
16	A'	525	521	4.10
17	A'	348	345	6.05
18	A'	323	320	0.21
19	A'	225	223	0.70
20	A"	3044	3020	20.81
21	A"	3030	3007	2.03
22	A"	2966	2943	24.80
23	A"	1469	1458	0.86
24	A"	1467	1456	0.89
25	A"	1374	1364	0.68
26	A"	1314	1304	2.92
27	A"	1094	1086	0.53
28	A"	952	945	0.01
29	A"	930	923	0.66
30	A"	911	904	0.93
31	A"	320	317	0.36
32	A"	211	209	0.08
33	A"	64	63	3.84

Atom	x (Å)	y (Å)	z (Å)
H1	-0.223	0.621	2.192
H2	-0.223	0.621	-2.192
H3	-1.708	0.112	-1.344
H4	-1.708	0.112	1.344
H5	-1.187	1.813	1.281
H6	-1.187	1.813	-1.281
C7	-0.826	0.773	-1.283
C8	-0.826	0.773	1.283
H9	0.914	1.104	0.000
C10	0.000	0.487	0.000
C11	0.453	-0.973	0.000
H12	-0.399	-1.712	0.000
O13	1.614	-1.355	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3834	3.8682	1.7834	1.7830	3.7958	3.5293	1.1011	2.5160	2.2071	2.7932	3.2061	3.4765
H2	4.3834		1.7834	3.8682	3.7958	1.7830	1.1011	3.5293	2.5160	2.2071	2.7932	3.2061	3.4765
H3	3.8682	1.7834		2.6880	3.1707	1.7796	1.1032	2.8482	3.1085	2.2051	2.7661	2.6168	3.8722
H4	1.7834	3.8682	2.6880		1.7796	3.1707	2.8482	1.1032	3.1085	2.2051	2.7661	2.6168	3.8722
H5	1.7830	3.7958	3.1707	1.7796		2.5618	2.7901	1.1015	2.5608	2.1926	3.4773	3.8326	4.4188
H6	3.7958	1.7830	1.7796	3.1707	2.5618		1.1015	2.7901	2.5608	2.1926	3.4773	3.8326	4.4188
C7	3.5293	1.1011	1.1032	2.8482	2.7901	1.1015		2.5650	2.1867	1.5518	2.5151	2.8285	3.4821
C8	1.1011	3.5293	2.8482	1.1032	1.1015	2.7901	2.5650		2.1867	1.5518	2.5151	2.8285	3.4821
H9	2.5160	2.5160	3.1085	3.1085	2.5608	2.5608	2.1867	2.1867		1.1027	2.1276	3.1074	2.5572
C10	2.2071	2.2071	2.2051	2.2051	2.1926	2.1926	1.5518	1.5518	1.1027		1.5288	2.2354	2.4496
C11	2.7932	2.7932	2.7661	2.7661	3.4773	3.4773	2.5151	2.5151	2.1276	1.5288		1.1279	1.2227
H12	3.2061	3.2061	2.6168	2.6168	3.8326	3.8326	2.8285	2.8285	3.1074	2.2354	1.1279		2.0445
O13	3.4765	3.4765	3.8722	3.8722	4.4188	4.4188	3.4821	3.4821	2.5572	2.4496	1.2227	2.0445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.003	H1	C8	H5	108.090
H1	C8	C10	111.473	H2	C7	H3	108.003
H2	C7	H6	108.090	H2	C7	C10	111.473
H3	C7	H6	107.641	H3	C7	C10	111.190
H4	C8	H5	107.641	H4	C8	C10	111.190
H5	C8	C10	110.300	H6	C7	C10	110.300
C7	C10	C8	111.480	C7	C10	H9	109.772
C7	C10	C11	109.459	C8	C10	H9	109.772
C8	C10	C11	109.459	H9	C10	C11	106.783
C10	C11	H12	113.725	C10	C11	O13	125.457
H12	C11	O13	120.818

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)

using model chemistry: BLYP/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	H	0.106
2	H	0.106
3	H	0.097
4	H	0.097
5	H	0.102
6	H	0.102
7	C	-0.293
8	C	-0.293
9	H	0.093
10	C	-0.074
11	C	0.288
12	H	0.036
13	O	-0.368

	x	y	z	Total
	-2.237	1.446	0.000	2.663
CHELPG
AIM
ESP

<r²>	137.339
(<r²>)^1/2	11.719

All results from a given calculation for CHOCH(CH3)CH3 (Propanal, 2-methyl-)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for CHOCH(CH₃)CH₃ (Propanal, 2-methyl-)