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	hartrees
Energy at 0K	-232.339621
Energy at 298.15K	-232.348113
HF Energy	-232.339621
Nuclear repulsion energy	175.737817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	2998	18.16
2	A'	3155	2987	43.28
3	A'	3126	2960	2.90
4	A'	3076	2913	16.17
5	A'	2945	2789	101.67
6	A'	1899	1799	187.59
7	A'	1542	1460	17.25
8	A'	1534	1452	6.98
9	A'	1451	1375	2.32
10	A'	1437	1361	4.52
11	A'	1333	1262	0.59
12	A'	1198	1135	0.03
13	A'	1196	1133	10.41
14	A'	945	895	16.79
15	A'	862	816	21.59
16	A'	553	524	7.13
17	A'	361	342	7.32
18	A'	333	316	0.31
19	A'	244	231	1.09
20	A"	3166	2998	14.68
21	A"	3148	2981	2.04
22	A"	3074	2911	16.65
23	A"	1521	1440	1.74
24	A"	1516	1436	1.14
25	A"	1424	1349	4.08
26	A"	1360	1288	0.68
27	A"	1160	1098	0.26
28	A"	1007	954	0.22
29	A"	965	914	0.59
30	A"	941	891	1.60
31	A"	339	321	0.72
32	A"	216	204	0.05
33	A"	70	66	5.39

Atom	x (Å)	y (Å)	z (Å)
H1	0.273	0.555	2.171
H2	0.273	0.555	-2.171
H3	-1.020	1.395	-1.293
H4	-1.020	1.395	1.293
H5	0.630	2.044	1.271
H6	0.630	2.044	-1.271
C7	0.042	1.124	-1.266
C8	0.042	1.124	1.266
H9	1.417	0.028	0.000
C10	0.357	0.299	0.000
C11	-0.440	-0.963	0.000
H12	-1.529	-0.862	0.000
O13	0.042	-2.082	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3411	3.7913	1.7741	1.7755	3.7667	3.4908	1.0932	2.5094	2.1872	2.7433	3.1572	3.4238
H2	4.3411		1.7741	3.7913	3.7667	1.7755	1.0932	3.4908	2.5094	2.1872	2.7433	3.1572	3.4238
H3	3.7913	1.7741		2.5860	3.1173	1.7729	1.0959	2.7836	3.0787	2.1839	2.7515	2.6508	3.8592
H4	1.7741	3.7913	2.5860		1.7729	3.1173	2.7836	1.0959	3.0787	2.1839	2.7515	2.6508	3.8592
H5	1.7755	3.7667	3.1173	1.7729		2.5422	2.7621	1.0923	2.5096	2.1759	3.4355	3.8368	4.3575
H6	3.7667	1.7755	1.7729	3.1173	2.5422		1.0923	2.7621	2.5096	2.1759	3.4355	3.8368	4.3575
C7	3.4908	1.0932	1.0959	2.7836	2.7621	1.0923		2.5318	2.1666	1.5433	2.4878	2.8305	3.4470
C8	1.0932	3.4908	2.7836	1.0959	1.0923	2.7621	2.5318		2.1666	1.5433	2.4878	2.8305	3.4470
H9	2.5094	2.5094	3.0787	3.0787	2.5096	2.5096	2.1666	2.1666		1.0938	2.1046	3.0772	2.5188
C10	2.1872	2.1872	2.1839	2.1839	2.1759	2.1759	1.5433	1.5433	1.0938		1.4928	2.2148	2.4024
C11	2.7433	2.7433	2.7515	2.7515	3.4355	3.4355	2.4878	2.4878	2.1046	1.4928		1.0938	1.2184
H12	3.1572	3.1572	2.6508	2.6508	3.8368	3.8368	2.8305	2.8305	3.0772	2.2148	1.0938		1.9890
O13	3.4238	3.4238	3.8592	3.8592	4.3575	4.3575	3.4470	3.4470	2.5188	2.4024	1.2184	1.9890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.274	H1	C8	H5	108.655
H1	C8	C10	110.959	H2	C7	H3	108.274
H2	C7	H6	108.655	H2	C7	C10	110.959
H3	C7	H6	108.233	H3	C7	C10	110.532
H4	C8	H5	108.233	H4	C8	C10	110.532
H5	C8	C10	110.111	H6	C7	C10	110.111
C7	C10	C8	110.214	C7	C10	H9	109.300
C7	C10	C11	110.038	C8	C10	H9	109.300
C8	C10	C11	110.038	H9	C10	C11	107.910
C10	C11	H12	116.957	C10	C11	O13	124.458
H12	C11	O13	118.585

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

using model chemistry: M06-2X/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	0.180
2	H	0.180
3	H	0.161
4	H	0.161
5	H	0.174
6	H	0.174
7	C	-0.493
8	C	-0.493
9	H	0.180
10	C	-0.205
11	C	0.267
12	H	0.110
13	O	-0.395

	x	y	z	Total
	-0.456	2.731	0.000	2.769
CHELPG
AIM
ESP

	x	y	z
x	6.231	-0.147	0.000
y	-0.147	7.401	0.000
z	0.000	0.000	6.004

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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