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	hartrees
Energy at 0K	-232.152848
Energy at 298.15K	-232.161133
HF Energy	-232.152848
Nuclear repulsion energy	174.276593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3018	20.10
2	A'	3057	3006	47.95
3	A'	3011	2961	7.57
4	A'	2982	2933	17.41
5	A'	2757	2711	131.69
6	A'	1781	1752	169.66
7	A'	1491	1467	14.99
8	A'	1485	1460	9.69
9	A'	1398	1375	1.74
10	A'	1382	1359	2.91
11	A'	1278	1257	0.98
12	A'	1156	1137	1.24
13	A'	1149	1131	6.76
14	A'	904	889	21.69
15	A'	830	816	25.49
16	A'	531	522	4.82
17	A'	340	335	5.67
18	A'	322	316	0.26
19	A'	223	219	0.77
20	A"	3068	3017	17.16
21	A"	3052	3002	1.98
22	A"	2980	2931	22.18
23	A"	1471	1446	1.58
24	A"	1468	1444	1.29
25	A"	1371	1348	3.24
26	A"	1312	1291	1.59
27	A"	1108	1089	0.32
28	A"	969	953	0.23
29	A"	929	914	0.70
30	A"	911	896	1.65
31	A"	317	312	0.45
32	A"	207	204	0.10
33	A"	63	62	3.60

Atom	x (Å)	y (Å)	z (Å)
H1	0.299	0.562	2.186
H2	0.299	0.562	-2.186
H3	-1.036	1.376	-1.321
H4	-1.036	1.376	1.321
H5	0.605	2.072	1.284
H6	0.605	2.072	-1.284
C7	0.039	1.125	-1.274
C8	0.039	1.125	1.274
H9	1.433	0.035	0.000
C10	0.367	0.319	0.000
C11	-0.433	-0.978	0.000
H12	-1.550	-0.816	0.000
O13	0.039	-2.099	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3721	3.8395	1.7865	1.7850	3.7963	3.5150	1.1028	2.5186	2.2006	2.7722	3.1773	3.4535
H2	4.3721		1.7865	3.8395	3.7963	1.7850	1.1028	3.5150	2.5186	2.2006	2.7722	3.1773	3.4535
H3	3.8395	1.7865		2.6419	3.1558	1.7822	1.1046	2.8198	3.1045	2.1972	2.7653	2.6102	3.8694
H4	1.7865	3.8395	2.6419		1.7822	3.1558	2.8198	1.1046	3.1045	2.1972	2.7653	2.6102	3.8694
H5	1.7850	3.7963	3.1558	1.7822		2.5675	2.7853	1.1030	2.5464	2.1855	3.4674	3.8246	4.4001
H6	3.7963	1.7850	1.7822	3.1558	2.5675		1.1030	2.7853	2.5464	2.1855	3.4674	3.8246	4.4001
C7	3.5150	1.1028	1.1046	2.8198	2.7853	1.1030		2.5478	2.1805	1.5425	2.5032	2.8131	3.4662
C8	1.1028	3.5150	2.8198	1.1046	1.1030	2.7853	2.5478		2.1805	1.5425	2.5032	2.8131	3.4662
H9	2.5186	2.5186	3.1045	3.1045	2.5464	2.5464	2.1805	2.1805		1.1037	2.1226	3.1015	2.5484
C10	2.2006	2.2006	2.1972	2.1972	2.1855	2.1855	1.5425	1.5425	1.1037		1.5234	2.2272	2.4400
C11	2.7722	2.7722	2.7653	2.7653	3.4674	3.4674	2.5032	2.5032	2.1226	1.5234		1.1285	1.2163
H12	3.1773	3.1773	2.6102	2.6102	3.8246	3.8246	2.8131	2.8131	3.1015	2.2272	1.1285		2.0417
O13	3.4535	3.4535	3.8694	3.8694	4.4001	4.4001	3.4662	3.4662	2.5484	2.4400	1.2163	2.0417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.055	H1	C8	H5	108.046
H1	C8	C10	111.502	H2	C7	H3	108.055
H2	C7	H6	108.046	H2	C7	C10	111.502
H3	C7	H6	107.667	H3	C7	C10	111.130
H4	C8	H5	107.667	H4	C8	C10	111.130
H5	C8	C10	110.298	H6	C7	C10	110.298
C7	C10	C8	111.351	C7	C10	H9	109.869
C7	C10	C11	109.464	C8	C10	H9	109.869
C8	C10	C11	109.464	H9	C10	C11	106.710
C10	C11	H12	113.418	C10	C11	O13	125.531
H12	C11	O13	121.052

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

using model chemistry: PBEPBEultrafine/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	0.176
2	H	0.176
3	H	0.163
4	H	0.163
5	H	0.171
6	H	0.171
7	C	-0.497
8	C	-0.497
9	H	0.167
10	C	-0.165
11	C	0.235
12	H	0.094
13	O	-0.355

	x	y	z	Total
	-0.352	2.645	0.000	2.668
CHELPG
AIM
ESP

	x	y	z
x	6.454	-0.076	-0.003
y	-0.076	7.846	0.002
z	-0.003	0.002	6.291

<r²>	135.989
(<r²>)^1/2	11.661

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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