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	hartrees
Energy at 0K	-232.286920
Energy at 298.15K	-232.295269
Nuclear repulsion energy	172.566289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3051	3027	29.91
2	A'	3043	3019	70.56
3	A'	2992	2969	8.02
4	A'	2969	2946	22.57
5	A'	2799	2778	124.45
6	A'	1654	1642	133.57
7	A'	1516	1505	14.35
8	A'	1510	1499	7.94
9	A'	1426	1415	0.71
10	A'	1394	1383	2.56
11	A'	1309	1299	2.39
12	A'	1171	1163	2.24
13	A'	1165	1156	3.08
14	A'	889	882	29.10
15	A'	830	824	19.90
16	A'	528	524	4.46
17	A'	352	349	6.91
18	A'	331	329	0.46
19	A'	224	222	0.64
20	A"	3049	3026	23.61
21	A"	3035	3012	2.72
22	A"	2966	2943	28.12
23	A"	1500	1488	0.79
24	A"	1497	1486	2.59
25	A"	1408	1397	2.58
26	A"	1333	1323	2.17
27	A"	1098	1089	1.41
28	A"	967	960	0.06
29	A"	948	941	0.84
30	A"	921	914	1.38
31	A"	326	324	0.58
32	A"	210	208	0.08
33	A"	59	59	4.70

Atom	x (Å)	y (Å)	z (Å)
H1	-0.228	0.626	2.198
H2	-0.228	0.626	-2.198
H3	-1.717	0.122	-1.346
H4	-1.717	0.122	1.346
H5	-1.185	1.824	1.279
H6	-1.185	1.824	-1.279
C7	-0.831	0.779	-1.287
C8	-0.831	0.779	1.287
H9	0.914	1.105	0.000
C10	0.000	0.485	0.000
C11	0.446	-0.975	0.000
H12	-0.398	-1.713	0.000
O13	1.630	-1.368	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3956	3.8770	1.7880	1.7870	3.7997	3.5400	1.1027	2.5228	2.2141	2.8012	3.2141	3.5014
H2	4.3956		1.7880	3.8770	3.7997	1.7870	1.1027	3.5400	2.5228	2.2141	2.8012	3.2141	3.5014
H3	3.8770	1.7880		2.6923	3.1737	1.7846	1.1050	2.8551	3.1149	2.2121	2.7735	2.6302	3.9035
H4	1.7880	3.8770	2.6923		1.7846	3.1737	2.8551	1.1050	3.1149	2.2121	2.7735	2.6302	3.9035
H5	1.7870	3.7997	3.1737	1.7846		2.5581	2.7932	1.1031	2.5608	2.1979	3.4821	3.8422	4.4437
H6	3.7997	1.7870	1.7846	3.1737	2.5581		1.1031	2.7932	2.5608	2.1979	3.4821	3.8422	4.4437
C7	3.5400	1.1027	1.1050	2.8551	2.7932	1.1031		2.5743	2.1927	1.5599	2.5222	2.8379	3.5104
C8	1.1027	3.5400	2.8551	1.1050	1.1031	2.7932	2.5743		2.1927	1.5599	2.5222	2.8379	3.5104
H9	2.5228	2.5228	3.1149	3.1149	2.5608	2.5608	2.1927	2.1927		1.1043	2.1317	3.1085	2.5744
C10	2.2141	2.2141	2.2121	2.2121	2.1979	2.1979	1.5599	1.5599	1.1043		1.5266	2.2341	2.4682
C11	2.8012	2.8012	2.7735	2.7735	3.4821	3.4821	2.5222	2.5222	2.1317	1.5266		1.1213	1.2482
H12	3.2141	3.2141	2.6302	2.6302	3.8422	3.8422	2.8379	2.8379	3.1085	2.2341	1.1213		2.0577
O13	3.5014	3.5014	3.9035	3.9035	4.4437	4.4437	3.5104	3.5104	2.5744	2.4682	1.2482	2.0577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.173	H1	C8	H5	108.217
H1	C8	C10	111.358	H2	C7	H3	108.173
H2	C7	H6	108.217	H2	C7	C10	111.358
H3	C7	H6	107.848	H3	C7	C10	111.065
H4	C8	H5	107.848	H4	C8	C10	111.065
H5	C8	C10	110.060	H6	C7	C10	110.060
C7	C10	C8	111.205	C7	C10	H9	109.594
C7	C10	C11	109.602	C8	C10	H9	109.594
C8	C10	C11	109.602	H9	C10	C11	107.156
C10	C11	H12	114.208	C10	C11	O13	125.333
H12	C11	O13	120.459

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	0.136
2	H	0.136
3	H	0.125
4	H	0.125
5	H	0.133
6	H	0.133
7	C	-0.375
8	C	-0.375
9	H	0.129
10	C	-0.108
11	C	0.214
12	H	0.079
13	O	-0.351

	x	y	z	Total
	-2.511	1.573	0.000	2.963
CHELPG
AIM
ESP

<r²>	138.864
(<r²>)^1/2	11.784

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-)