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	hartrees
Energy at 0K	-43.380549
Energy at 298.15K	-43.388887
Nuclear repulsion energy	97.488464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3011	51.48
2	A'	3113	3006	95.61
3	A'	3083	2978	2.79
4	A'	3039	2935	24.66
5	A'	2884	2785	122.40
6	A'	1800	1738	221.17
7	A'	1511	1459	16.80
8	A'	1502	1451	10.10
9	A'	1421	1372	1.69
10	A'	1407	1358	4.05
11	A'	1303	1258	1.89
12	A'	1174	1133	1.60
13	A'	1165	1125	6.02
14	A'	917	885	21.31
15	A'	836	807	21.92
16	A'	530	512	6.12
17	A'	342	330	7.38
18	A'	324	313	0.29
19	A'	229	221	0.87
20	A"	3115	3008	26.35
21	A"	3103	2997	3.61
22	A"	3036	2932	32.80
23	A"	1490	1439	1.30
24	A"	1489	1438	2.17
25	A"	1399	1351	2.83
26	A"	1329	1284	0.86
27	A"	1129	1090	2.48
28	A"	976	943	0.64
29	A"	944	912	0.15
30	A"	920	888	3.08
31	A"	321	310	1.16
32	A"	210	203	0.03
33	A"	66	64	6.66

Atom	x (Å)	y (Å)	z (Å)
H1	-0.252	0.563	2.195
H2	-0.252	0.563	-2.195
H3	-1.692	-0.037	-1.321
H4	-1.692	-0.037	1.321
H5	-1.290	1.700	1.289
H6	-1.290	1.700	-1.289
C7	-0.856	0.685	-1.280
C8	-0.856	0.685	1.280
H9	0.860	1.168	0.000
C10	0.000	0.479	0.000
C11	0.556	-0.946	0.000
H12	-0.231	-1.750	0.000
O13	1.744	-1.246	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3899	3.8463	1.7881	1.7866	3.8091	3.5289	1.1035	2.5338	2.2109	2.7832	3.1886	3.4745
H2	4.3899		1.7881	3.8463	3.8091	1.7866	1.1035	3.5289	2.5338	2.2109	2.7832	3.1886	3.4745
H3	3.8463	1.7881		2.6417	3.1606	1.7831	1.1053	2.8254	3.1158	2.2075	2.7609	2.6105	3.8744
H4	1.7881	3.8463	2.6417		1.7831	3.1606	2.8254	1.1053	3.1158	2.2075	2.7609	2.6105	3.8744
H5	1.7866	3.8091	3.1606	1.7831		2.5780	2.7958	1.1038	2.5627	2.1945	3.4742	3.8323	4.4210
H6	3.8091	1.7866	1.7831	3.1606	2.5780		1.1038	2.7958	2.5627	2.1945	3.4742	3.8323	4.4210
C7	3.5289	1.1035	1.1053	2.8254	2.7958	1.1038		2.5594	2.1944	1.5533	2.5083	2.8212	3.4824
C8	1.1035	3.5289	2.8254	1.1053	1.1038	2.7958	2.5594		2.1944	1.5533	2.5083	2.8212	3.4824
H9	2.5338	2.5338	3.1158	3.1158	2.5627	2.5627	2.1944	2.1944		1.1019	2.1360	3.1152	2.5708
C10	2.2109	2.2109	2.2075	2.2075	2.1945	2.1945	1.5533	1.5533	1.1019		1.5298	2.2411	2.4531
C11	2.7832	2.7832	2.7609	2.7609	3.4742	3.4742	2.5083	2.5083	2.1360	1.5298		1.1245	1.2255
H12	3.1886	3.1886	2.6105	2.6105	3.8323	3.8323	2.8212	2.8212	3.1152	2.2411	1.1245		2.0378
O13	3.4745	3.4745	3.8744	3.8744	4.4210	4.4210	3.4824	3.4824	2.5708	2.4531	1.2255	2.0378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.098	H1	C8	H5	108.083
H1	C8	C10	111.523	H2	C7	H3	108.098
H2	C7	H6	108.083	H2	C7	C10	111.523
H3	C7	H6	107.635	H3	C7	C10	111.144
H4	C8	H5	107.635	H4	C8	C10	111.144
H5	C8	C10	110.218	H6	C7	C10	110.218
C7	C10	C8	110.947	C7	C10	H9	110.315
C7	C10	C11	108.889	C8	C10	H9	110.315
C8	C10	C11	108.889	H9	C10	C11	107.393
C10	C11	H12	114.338	C10	C11	O13	125.465
H12	C11	O13	120.196

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	0.181
2	H	0.181
3	H	0.145
4	H	0.145
5	H	0.178
6	H	0.178
7	C	-0.567
8	C	-0.567
9	H	0.169
10	C	0.235
11	C	-0.328
12	H	0.134
13	O	-0.084

	x	y	z	Total
	-2.793	1.396	0.000	3.123
CHELPG
AIM
ESP

	x	y	z
x	7.245	-0.806	0.000
y	-0.806	6.476	0.000
z	0.000	0.000	6.337

<r²>	113.965
(<r²>)^1/2	10.675

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-)