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	hartrees
Energy at 0K	-232.423287
Energy at 298.15K	-232.431748
Nuclear repulsion energy	175.656002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3002	30.14
2	A'	3111	2995	65.47
3	A'	3072	2958	4.92
4	A'	3038	2925	20.25
5	A'	2846	2740	128.34
6	A'	1838	1770	210.91
7	A'	1525	1468	21.31
8	A'	1517	1461	10.23
9	A'	1435	1382	2.17
10	A'	1419	1366	5.07
11	A'	1319	1270	0.84
12	A'	1187	1143	0.63
13	A'	1185	1141	7.93
14	A'	928	894	19.16
15	A'	851	819	25.40
16	A'	548	528	5.84
17	A'	356	343	7.20
18	A'	331	318	0.17
19	A'	233	225	0.83
20	A"	3117	3001	19.39
21	A"	3104	2988	3.29
22	A"	3035	2922	27.72
23	A"	1504	1448	2.14
24	A"	1499	1443	1.82
25	A"	1409	1356	6.33
26	A"	1351	1300	0.57
27	A"	1144	1102	0.69
28	A"	995	958	0.21
29	A"	958	923	0.63
30	A"	938	903	1.53
31	A"	329	317	0.69
32	A"	215	207	0.06
33	A"	69	67	5.36

Atom	x (Å)	y (Å)	z (Å)
H1	-0.222	0.602	2.171
H2	-0.222	0.602	-2.171
H3	-1.697	0.112	-1.323
H4	-1.697	0.112	1.323
H5	-1.169	1.795	1.275
H6	-1.169	1.795	-1.275
C7	-0.816	0.760	-1.266
C8	-0.816	0.760	1.266
H9	0.907	1.096	0.000
C10	0.000	0.483	0.000
C11	0.451	-0.959	0.000
H12	-0.386	-1.700	0.000
O13	1.592	-1.335	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3418	3.8242	1.7698	1.7673	3.7673	3.4916	1.0934	2.4965	2.1855	2.7573	3.1682	3.4290
H2	4.3418		1.7698	3.8242	3.7673	1.7673	1.0934	3.4916	2.4965	2.1855	2.7573	3.1682	3.4290
H3	3.8242	1.7698		2.6469	3.1403	1.7646	1.0954	2.8113	3.0822	2.1836	2.7404	2.5982	3.8293
H4	1.7698	3.8242	2.6469		1.7646	3.1403	2.8113	1.0954	3.0822	2.1836	2.7404	2.5982	3.8293
H5	1.7673	3.7673	3.1403	1.7646		2.5494	2.7663	1.0936	2.5345	2.1709	3.4402	3.8016	4.3646
H6	3.7673	1.7673	1.7646	3.1403	2.5494		1.0936	2.7663	2.5345	2.1709	3.4402	3.8016	4.3646
C7	3.4916	1.0934	1.0954	2.8113	2.7663	1.0936		2.5325	2.1642	1.5315	2.4826	2.7999	3.4340
C8	1.0934	3.4916	2.8113	1.0954	1.0936	2.7663	2.5325		2.1642	1.5315	2.4826	2.7999	3.4340
H9	2.4965	2.4965	3.0822	3.0822	2.5345	2.5345	2.1642	2.1642		1.0948	2.1056	3.0808	2.5263
C10	2.1855	2.1855	2.1836	2.1836	2.1709	2.1709	1.5315	1.5315	1.0948		1.5112	2.2170	2.4171
C11	2.7573	2.7573	2.7404	2.7404	3.4402	3.4402	2.4826	2.4826	2.1056	1.5112		1.1177	1.2021
H12	3.1682	3.1682	2.5982	2.5982	3.8016	3.8016	2.7999	2.7999	3.0808	2.2170	1.1177		2.0122
O13	3.4290	3.4290	3.8293	3.8293	4.3646	4.3646	3.4340	3.4340	2.5263	2.4171	1.2021	2.0122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	107.912	H1	C8	H5	107.826
H1	C8	C10	111.650	H2	C7	H3	107.912
H2	C7	H6	107.826	H2	C7	C10	111.650
H3	C7	H6	107.431	H3	C7	C10	111.374
H4	C8	H5	107.431	H4	C8	C10	111.374
H5	C8	C10	110.472	H6	C7	C10	110.472
C7	C10	C8	111.551	C7	C10	H9	109.872
C7	C10	C11	109.357	C8	C10	H9	109.872
C8	C10	C11	109.357	H9	C10	C11	106.710
C10	C11	H12	114.155	C10	C11	O13	125.574
H12	C11	O13	120.272

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

using model chemistry: B3PW91/6-311G*

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	0.239
2	H	0.239
3	H	0.222
4	H	0.222
5	H	0.234
6	H	0.234
7	C	-0.655
8	C	-0.655
9	H	0.236
10	C	-0.341
11	C	0.162
12	H	0.148
13	O	-0.285

	x	y	z	Total
	-2.375	1.460	0.000	2.788
CHELPG
AIM
ESP

<r²>	134.658
(<r²>)^1/2	11.604

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

using model chemistry: B3PW91/6-311G*

States and conformations

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