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	hartrees
Energy at 0K	-232.408930
Energy at 298.15K	-232.417261
Nuclear repulsion energy	173.804388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3022	3014	36.36
2	A'	3016	3009	76.73
3	A'	2977	2970	7.10
4	A'	2956	2949	21.18
5	A'	2717	2710	150.65
6	A'	1737	1733	189.08
7	A'	1493	1490	17.22
8	A'	1486	1483	8.92
9	A'	1402	1398	1.48
10	A'	1381	1377	3.16
11	A'	1283	1280	1.50
12	A'	1153	1150	2.01
13	A'	1144	1141	5.65
14	A'	876	874	21.74
15	A'	819	817	24.76
16	A'	528	526	4.04
17	A'	352	351	6.77
18	A'	325	324	0.14
19	A'	223	223	0.68
20	A"	3021	3013	25.53
21	A"	3008	3001	2.47
22	A"	2953	2945	30.07
23	A"	1474	1470	1.65
24	A"	1471	1467	1.59
25	A"	1377	1374	3.42
26	A"	1318	1314	1.75
27	A"	1094	1091	0.99
28	A"	953	950	0.00
29	A"	933	930	0.53
30	A"	911	909	0.93
31	A"	324	324	0.46
32	A"	208	207	0.06
33	A"	67	67	4.35

Atom	x (Å)	y (Å)	z (Å)
H1	-0.221	0.616	2.190
H2	-0.221	0.616	-2.190
H3	-1.710	0.129	-1.346
H4	-1.710	0.129	1.346
H5	-1.169	1.819	1.287
H6	-1.169	1.819	-1.287
C7	-0.821	0.775	-1.282
C8	-0.821	0.775	1.282
H9	0.916	1.097	0.000
C10	0.000	0.485	0.000
C11	0.451	-0.975	0.000
H12	-0.398	-1.716	0.000
O13	1.604	-1.360	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3798	3.8671	1.7799	1.7779	3.7993	3.5272	1.0995	2.5138	2.2049	2.7887	3.2038	3.4680
H2	4.3798		1.7799	3.8671	3.7993	1.7779	1.0995	3.5272	2.5138	2.2049	2.7887	3.2038	3.4680
H3	3.8671	1.7799		2.6911	3.1748	1.7755	1.1015	2.8486	3.1054	2.2052	2.7747	2.6337	3.8741
H4	1.7799	3.8671	2.6911		1.7755	3.1748	2.8486	1.1015	3.1054	2.2052	2.7747	2.6337	3.8741
H5	1.7779	3.7993	3.1748	1.7755		2.5742	2.7949	1.0999	2.5541	2.1911	3.4762	3.8400	4.4098
H6	3.7993	1.7779	1.7755	3.1748	2.5742		1.0999	2.7949	2.5541	2.1911	3.4762	3.8400	4.4098
C7	3.5272	1.0995	1.1015	2.8486	2.7949	1.0999		2.5645	2.1824	1.5499	2.5148	2.8338	3.4757
C8	1.0995	3.5272	2.8486	1.1015	1.0999	2.7949	2.5645		2.1824	1.5499	2.5148	2.8338	3.4757
H9	2.5138	2.5138	3.1054	3.1054	2.5541	2.5541	2.1824	2.1824		1.1010	2.1231	3.1046	2.5510
C10	2.2049	2.2049	2.2052	2.2052	2.1911	2.1911	1.5499	1.5499	1.1010		1.5282	2.2372	2.4446
C11	2.7887	2.7887	2.7747	2.7747	3.4762	3.4762	2.5148	2.5148	2.1231	1.5282		1.1270	1.2154
H12	3.2038	3.2038	2.6337	2.6337	3.8400	3.8400	2.8338	2.8338	3.1046	2.2372	1.1270		2.0332
O13	3.4680	3.4680	3.8741	3.8741	4.4098	4.4098	3.4757	3.4757	2.5510	2.4446	1.2154	2.0332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	107.931	H1	C8	H5	107.864
H1	C8	C10	111.523	H2	C7	H3	107.931
H2	C7	H6	107.864	H2	C7	C10	111.523
H3	C7	H6	107.513	H3	C7	C10	111.433
H4	C8	H5	107.513	H4	C8	C10	111.433
H5	C8	C10	110.410	H6	C7	C10	110.410
C7	C10	C8	111.653	C7	C10	H9	109.667
C7	C10	C11	109.573	C8	C10	H9	109.667
C8	C10	C11	109.573	H9	C10	C11	106.576
C10	C11	H12	113.973	C10	C11	O13	125.623
H12	C11	O13	120.404

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

using model chemistry: BLYP/6-311G*

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	0.213
2	H	0.213
3	H	0.197
4	H	0.197
5	H	0.208
6	H	0.208
7	C	-0.594
8	C	-0.594
9	H	0.202
10	C	-0.249
11	C	0.123
12	H	0.122
13	O	-0.247

	x	y	z	Total
	-2.222	1.428	0.000	2.641
CHELPG
AIM
ESP

<r²>	137.634
(<r²>)^1/2	11.732

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

using model chemistry: BLYP/6-311G*

States and conformations

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