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	hartrees
Energy at 0K	-43.398194
Energy at 298.15K	-43.406574
Nuclear repulsion energy	97.765407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2997	42.21
2	A'	3085	2991	88.70
3	A'	3051	2958	3.69
4	A'	3014	2922	25.33
5	A'	2848	2761	125.95
6	A'	1774	1720	210.23
7	A'	1521	1475	15.55
8	A'	1514	1467	7.02
9	A'	1431	1387	0.98
10	A'	1413	1370	3.87
11	A'	1311	1271	2.01
12	A'	1175	1139	0.12
13	A'	1172	1136	9.60
14	A'	908	880	17.98
15	A'	834	809	19.27
16	A'	533	517	5.45
17	A'	349	339	7.70
18	A'	325	315	0.13
19	A'	230	223	0.83
20	A"	3091	2996	27.66
21	A"	3076	2982	3.68
22	A"	3010	2918	31.72
23	A"	1501	1455	1.57
24	A"	1499	1453	1.24
25	A"	1406	1363	2.36
26	A"	1340	1299	1.49
27	A"	1126	1092	1.56
28	A"	972	942	0.15
29	A"	948	919	0.22
30	A"	926	897	1.04
31	A"	324	314	0.63
32	A"	208	202	0.04
33	A"	67	65	5.95

Atom	x (Å)	y (Å)	z (Å)
H1	-0.235	0.575	2.187
H2	-0.235	0.575	-2.187
H3	-1.686	-0.000	-1.337
H4	-1.686	-0.000	1.337
H5	-1.253	1.718	1.286
H6	-1.253	1.718	-1.286
C7	-0.841	0.701	-1.281
C8	-0.841	0.701	1.281
H9	0.871	1.136	0.000
C10	0.000	0.469	0.000
C11	0.538	-0.960	0.000
H12	-0.250	-1.755	0.000
O13	1.717	-1.268	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3747	3.8543	1.7773	1.7758	3.7954	3.5232	1.0972	2.5148	2.2025	2.7820	3.1961	3.4633
H2	4.3747		1.7773	3.8543	3.7954	1.7758	1.0972	3.5232	2.5148	2.2025	2.7820	3.1961	3.4633
H3	3.8543	1.7773		2.6737	3.1652	1.7725	1.0992	2.8388	3.1014	2.2022	2.7666	2.6322	3.8701
H4	1.7773	3.8543	2.6737		1.7725	3.1652	2.8388	1.0992	3.1014	2.2022	2.7666	2.6322	3.8701
H5	1.7758	3.7954	3.1652	1.7725		2.5720	2.7919	1.0976	2.5503	2.1870	3.4687	3.8367	4.4035
H6	3.7954	1.7758	1.7725	3.1652	2.5720		1.0976	2.7919	2.5503	2.1870	3.4687	3.8367	4.4035
C7	3.5232	1.0972	1.0992	2.8388	2.7919	1.0976		2.5622	2.1824	1.5498	2.5099	2.8320	3.4729
C8	1.0972	3.5232	2.8388	1.0992	1.0976	2.7919	2.5622		2.1824	1.5498	2.5099	2.8320	3.4729
H9	2.5148	2.5148	3.1014	3.1014	2.5503	2.5503	2.1824	2.1824		1.0976	2.1228	3.1015	2.5488
C10	2.2025	2.2025	2.2022	2.2022	2.1870	2.1870	1.5498	1.5498	1.0976		1.5269	2.2382	2.4426
C11	2.7820	2.7820	2.7666	2.7666	3.4687	3.4687	2.5099	2.5099	2.1228	1.5269		1.1195	1.2191
H12	3.1961	3.1961	2.6322	2.6322	3.8367	3.8367	2.8320	2.8320	3.1015	2.2382	1.1195		2.0271
O13	3.4633	3.4633	3.8701	3.8701	4.4035	4.4035	3.4729	3.4729	2.5488	2.4426	1.2191	2.0271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.036	H1	C8	H5	108.023
H1	C8	C10	111.483	H2	C7	H3	108.036
H2	C7	H6	108.023	H2	C7	C10	111.483
H3	C7	H6	107.578	H3	C7	C10	111.335
H4	C8	H5	107.578	H4	C8	C10	111.335
H5	C8	C10	110.234	H6	C7	C10	110.234
C7	C10	C8	111.504	C7	C10	H9	109.869
C7	C10	C11	109.326	C8	C10	H9	109.869
C8	C10	C11	109.326	H9	C10	C11	106.829
C10	C11	H12	114.628	C10	C11	O13	125.248
H12	C11	O13	120.123

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

using model chemistry: B3LYP/CEP-121G*

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	0.186
2	H	0.186
3	H	0.162
4	H	0.162
5	H	0.177
6	H	0.177
7	C	-0.585
8	C	-0.585
9	H	0.170
10	C	0.084
11	C	0.035
12	H	0.082
13	O	-0.250

	x	y	z	Total
	-2.577	1.392	0.000	2.929
CHELPG
AIM
ESP

	x	y	z
x	8.036	-0.584	0.000
y	-0.584	7.397	0.000
z	0.000	0.000	6.963

<r²>	113.966
(<r²>)^1/2	10.675

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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