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	hartrees
Energy at 0K	-43.313450
Energy at 298.15K	-43.321819
Nuclear repulsion energy	96.865080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3028	63.85
2	A'	3122	3024	126.34
3	A'	3084	2986	2.91
4	A'	3031	2936	32.29
5	A'	2927	2834	117.26
6	A'	1669	1617	161.93
7	A'	1520	1472	20.52
8	A'	1514	1466	12.27
9	A'	1434	1389	3.95
10	A'	1400	1356	3.29
11	A'	1320	1278	2.62
12	A'	1193	1155	1.80
13	A'	1179	1142	2.51
14	A'	925	896	23.98
15	A'	841	814	22.71
16	A'	528	511	7.09
17	A'	343	332	9.29
18	A'	327	317	0.56
19	A'	224	217	0.87
20	A"	3122	3024	34.07
21	A"	3110	3012	5.06
22	A"	3029	2933	40.38
23	A"	1503	1455	1.20
24	A"	1501	1453	4.57
25	A"	1416	1371	7.52
26	A"	1338	1296	0.45
27	A"	1131	1095	4.58
28	A"	983	952	0.49
29	A"	952	922	0.32
30	A"	935	905	5.08
31	A"	323	312	1.99
32	A"	205	198	0.03
33	A"	71	68	8.78

Atom	x (Å)	y (Å)	z (Å)
H1	-0.257	0.565	2.202
H2	-0.257	0.565	-2.202
H3	-1.707	-0.012	-1.326
H4	-1.707	-0.012	1.326
H5	-1.275	1.720	1.292
H6	-1.275	1.720	-1.292
C7	-0.859	0.697	-1.286
C8	-0.859	0.697	1.286
H9	0.865	1.161	0.000
C10	0.000	0.477	0.000
C11	0.543	-0.957	0.000
H12	-0.239	-1.758	0.000
O13	1.758	-1.268	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.4032	3.8570	1.7893	1.7873	3.8178	3.5419	1.1034	2.5415	2.2183	2.7934	3.2011	3.5025
H2	4.4032		1.7893	3.8570	3.8178	1.7873	1.1034	3.5419	2.5415	2.2183	2.7934	3.2011	3.5025
H3	3.8570	1.7893		2.6513	3.1683	1.7846	1.1057	2.8360	3.1213	2.2154	2.7768	2.6386	3.9166
H4	1.7893	3.8570	2.6513		1.7846	3.1683	2.8360	1.1057	3.1213	2.2154	2.7768	2.6386	3.9166
H5	1.7873	3.8178	3.1683	1.7846		2.5848	2.8050	1.1038	2.5609	2.1999	3.4835	3.8520	4.4487
H6	3.8178	1.7873	1.7846	3.1683	2.5848		1.1038	2.8050	2.5609	2.1999	3.4835	3.8520	4.4487
C7	3.5419	1.1034	1.1057	2.8360	2.8050	1.1038		2.5726	2.1999	1.5623	2.5207	2.8403	3.5161
C8	1.1034	3.5419	2.8360	1.1057	1.1038	2.8050	2.5726		2.1999	1.5623	2.5207	2.8403	3.5161
H9	2.5415	2.5415	3.1213	3.1213	2.5609	2.5609	2.1999	2.1999		1.1025	2.1416	3.1207	2.5875
C10	2.2183	2.2183	2.2154	2.2154	2.1999	2.1999	1.5623	1.5623	1.1025		1.5325	2.2476	2.4765
C11	2.7934	2.7934	2.7768	2.7768	3.4835	3.4835	2.5207	2.5207	2.1416	1.5325		1.1199	1.2545
H12	3.2011	3.2011	2.6386	2.6386	3.8520	3.8520	2.8403	2.8403	3.1207	2.2476	1.1199		2.0568
O13	3.5025	3.5025	3.9166	3.9166	4.4487	4.4487	3.5161	3.5161	2.5875	2.4765	1.2545	2.0568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.194	H1	C8	H5	108.142
H1	C8	C10	111.489	H2	C7	H3	108.194
H2	C7	H6	108.142	H2	C7	C10	111.489
H3	C7	H6	107.746	H3	C7	C10	111.124
H4	C8	H5	107.746	H4	C8	C10	111.124
H5	C8	C10	110.017	H6	C7	C10	110.017
C7	C10	C8	110.841	C7	C10	H9	110.090
C7	C10	C11	109.069	C8	C10	H9	110.090
C8	C10	C11	109.069	H9	C10	C11	107.610
C10	C11	H12	114.968	C10	C11	O13	125.097
H12	C11	O13	119.934

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

using model chemistry: B3LYP/CEP-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	0.174
2	H	0.174
3	H	0.139
4	H	0.139
5	H	0.169
6	H	0.169
7	C	-0.530
8	C	-0.530
9	H	0.166
10	C	0.190
11	C	-0.300
12	H	0.140
13	O	-0.103

	x	y	z	Total
	-3.211	1.531	0.000	3.557
CHELPG
AIM
ESP

	x	y	z
x	7.262	-0.853	0.000
y	-0.853	6.303	0.000
z	0.000	0.000	6.116

<r²>	115.583
(<r²>)^1/2	10.751

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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