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	hartrees
Energy at 0K	-231.013052
Energy at 298.15K	-231.021776
Nuclear repulsion energy	176.473868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	2939	49.95
2	A'	3240	2933	71.28
3	A'	3207	2904	1.28
4	A'	3167	2868	21.53
5	A'	3052	2764	91.14
6	A'	2020	1829	237.10
7	A'	1628	1475	12.24
8	A'	1621	1468	3.64
9	A'	1550	1404	1.33
10	A'	1537	1392	7.15
11	A'	1434	1299	3.57
12	A'	1283	1162	0.35
13	A'	1276	1156	12.46
14	A'	988	895	12.80
15	A'	896	812	16.97
16	A'	580	525	8.75
17	A'	378	342	9.56
18	A'	352	319	0.15
19	A'	250	227	0.96
20	A"	3242	2935	15.62
21	A"	3227	2922	10.45
22	A"	3162	2863	28.69
23	A"	1609	1457	1.61
24	A"	1605	1453	0.23
25	A"	1525	1381	1.74
26	A"	1463	1324	1.37
27	A"	1245	1128	0.34
28	A"	1059	959	0.25
29	A"	1038	940	0.84
30	A"	1000	905	0.46
31	A"	352	319	0.91
32	A"	224	203	0.01
33	A"	73	66	8.51

Atom	x (Å)	y (Å)	z (Å)
H1	-0.225	0.586	2.163
H2	-0.225	0.586	-2.163
H3	-1.697	0.124	-1.318
H4	-1.697	0.124	1.318
H5	-1.149	1.791	1.280
H6	-1.149	1.791	-1.280
C7	-0.815	0.759	-1.268
C8	-0.815	0.759	1.268
H9	0.897	1.088	0.000
C10	0.000	0.477	0.000
C11	0.455	-0.965	0.000
H12	-0.364	-1.702	0.000
O13	1.582	-1.321	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3256	3.8073	1.7590	1.7569	3.7629	3.4858	1.0856	2.4873	2.1771	2.7467	3.1514	3.4025
H2	4.3256		1.7590	3.8073	3.7629	1.7569	1.0856	3.4858	2.4873	2.1771	2.7467	3.1514	3.4025
H3	3.8073	1.7590		2.6358	3.1345	1.7545	1.0874	2.8051	3.0644	2.1771	2.7484	2.6170	3.8174
H4	1.7590	3.8073	2.6358		1.7545	3.1345	2.8051	1.0874	3.0644	2.1771	2.7484	2.6170	3.8174
H5	1.7569	3.7629	3.1345	1.7545		2.5598	2.7696	1.0851	2.5139	2.1646	3.4361	3.8019	4.3337
H6	3.7629	1.7569	1.7545	3.1345	2.5598		1.0851	2.7696	2.5139	2.1646	3.4361	3.8019	4.3337
C7	3.4858	1.0856	1.0874	2.8051	2.7696	1.0851		2.5365	2.1555	1.5336	2.4884	2.8047	3.4171
C8	1.0856	3.4858	2.8051	1.0874	1.0851	2.7696	2.5365		2.1555	1.5336	2.4884	2.8047	3.4171
H9	2.4873	2.4873	3.0644	3.0644	2.5139	2.5139	2.1555	2.1555		1.0849	2.0991	3.0609	2.5041
C10	2.1771	2.1771	2.1771	2.1771	2.1646	2.1646	1.5336	1.5336	1.0849		1.5119	2.2089	2.3947
C11	2.7467	2.7467	2.7484	2.7484	3.4361	3.4361	2.4884	2.4884	2.0991	1.5119		1.1019	1.1812
H12	3.1514	3.1514	2.6170	2.6170	3.8019	3.8019	2.8047	2.8047	3.0609	2.2089	1.1019		1.9820
O13	3.4025	3.4025	3.8174	3.8174	4.3337	4.3337	3.4171	3.4171	2.5041	2.3947	1.1812	1.9820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.090	H1	C8	H5	108.071
H1	C8	C10	111.305	H2	C7	H3	108.090
H2	C7	H6	108.071	H2	C7	C10	111.305
H3	C7	H6	107.720	H3	C7	C10	111.188
H4	C8	H5	107.720	H4	C8	C10	111.188
H5	C8	C10	110.331	H6	C7	C10	110.331
C7	C10	C8	111.586	C7	C10	H9	109.622
C7	C10	C11	109.586	C8	C10	H9	109.622
C8	C10	C11	109.586	H9	C10	C11	106.716
C10	C11	H12	114.459	C10	C11	O13	125.098
H12	C11	O13	120.443

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

using model chemistry: HF/6-31G(2df,p)

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	0.152
2	H	0.152
3	H	0.138
4	H	0.138
5	H	0.147
6	H	0.147
7	C	-0.438
8	C	-0.438
9	H	0.144
10	C	-0.135
11	C	0.251
12	H	0.102
13	O	-0.358

	x	y	z	Total
	-2.613	1.450	0.000	2.989
CHELPG
AIM
ESP

	x	y	z
x	6.893	-0.526	0.000
y	-0.526	6.494	0.000
z	0.000	0.000	6.132

<r²>	133.900
(<r²>)^1/2	11.572

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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