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	hartrees
Energy at 0K	-42.311398
Energy at 298.15K	-42.320098
Nuclear repulsion energy	98.685918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	2945	100.95
2	A'	3259	2944	77.98
3	A'	3231	2919	5.36
4	A'	3181	2874	32.98
5	A'	3105	2805	99.56
6	A'	1972	1782	279.62
7	A'	1641	1482	13.29
8	A'	1634	1476	3.84
9	A'	1558	1408	0.65
10	A'	1541	1392	7.81
11	A'	1438	1299	4.95
12	A'	1285	1161	0.35
13	A'	1278	1155	13.49
14	A'	994	898	9.82
15	A'	896	810	14.98
16	A'	575	519	9.21
17	A'	377	340	11.04
18	A'	349	315	0.07
19	A'	250	226	1.02
20	A"	3256	2942	26.38
21	A"	3242	2929	12.46
22	A"	3175	2868	39.81
23	A"	1622	1466	1.72
24	A"	1618	1462	0.37
25	A"	1539	1390	1.26
26	A"	1465	1323	1.35
27	A"	1241	1121	0.84
28	A"	1054	953	0.02
29	A"	1037	937	0.60
30	A"	1001	905	0.23
31	A"	348	315	0.81
32	A"	221	200	0.01
33	A"	73	66	10.16

Atom	x (Å)	y (Å)	z (Å)
H1	-0.236	0.555	2.171
H2	-0.236	0.555	-2.171
H3	-1.681	0.013	-1.323
H4	-1.681	0.013	1.323
H5	-1.226	1.709	1.288
H6	-1.226	1.709	-1.288
C7	-0.834	0.695	-1.274
C8	-0.834	0.695	1.274
H9	0.861	1.124	0.000
C10	0.000	0.462	0.000
C11	0.538	-0.959	0.000
H12	-0.229	-1.750	0.000
O13	1.696	-1.251	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3412	3.8194	1.7609	1.7579	3.7784	3.4992	1.0869	2.4977	2.1853	2.7570	3.1661	3.4216
H2	4.3412		1.7609	3.8194	3.7784	1.7579	1.0869	3.4992	2.4977	2.1853	2.7570	3.1661	3.4216
H3	3.8194	1.7609		2.6461	3.1467	1.7560	1.0886	2.8157	3.0735	2.1862	2.7605	2.6402	3.8419
H4	1.7609	3.8194	2.6461		1.7560	3.1467	2.8157	1.0886	3.0735	2.1862	2.7605	2.6402	3.8419
H5	1.7579	3.7784	3.1467	1.7560		2.5767	2.7834	1.0866	2.5211	2.1718	3.4478	3.8235	4.3546
H6	3.7784	1.7579	1.7560	3.1467	2.5767		1.0866	2.7834	2.5211	2.1718	3.4478	3.8235	4.3546
C7	3.4992	1.0869	1.0886	2.8157	2.7834	1.0866		2.5483	2.1634	1.5408	2.4985	2.8233	3.4377
C8	1.0869	3.4992	2.8157	1.0886	1.0866	2.7834	2.5483		2.1634	1.5408	2.4985	2.8233	3.4377
H9	2.4977	2.4977	3.0735	3.0735	2.5211	2.5211	2.1634	2.1634		1.0856	2.1078	3.0737	2.5180
C10	2.1853	2.1853	2.1862	2.1862	2.1718	2.1718	1.5408	1.5408	1.0856		1.5195	2.2243	2.4113
C11	2.7570	2.7570	2.7605	2.7605	3.4478	3.4478	2.4985	2.4985	2.1078	1.5195		1.1016	1.1951
H12	3.1661	3.1661	2.6402	2.6402	3.8235	3.8235	2.8233	2.8233	3.0737	2.2243	1.1016		1.9888
O13	3.4216	3.4216	3.8419	3.8419	4.3546	4.3546	3.4377	3.4377	2.5180	2.4113	1.1951	1.9888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.077	H1	C8	H5	107.952
H1	C8	C10	111.368	H2	C7	H3	108.077
H2	C7	H6	107.952	H2	C7	C10	111.368
H3	C7	H6	107.661	H3	C7	C10	111.333
H4	C8	H5	107.661	H4	C8	C10	111.333
H5	C8	C10	110.304	H6	C7	C10	110.304
C7	C10	C8	111.576	C7	C10	H9	109.702
C7	C10	C11	109.456	C8	C10	H9	109.702
C8	C10	C11	109.456	H9	C10	C11	106.831
C10	C11	H12	115.192	C10	C11	O13	124.883
H12	C11	O13	119.926

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

using model chemistry: HF/CEP-121G*

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	0.186
2	H	0.186
3	H	0.158
4	H	0.158
5	H	0.180
6	H	0.180
7	C	-0.572
8	C	-0.572
9	H	0.178
10	C	0.008
11	C	0.163
12	H	0.105
13	O	-0.360

	x	y	z	Total
	-2.900	1.394	0.000	3.218
CHELPG
AIM
ESP

	x	y	z
x	7.353	-0.473	0.000
y	-0.473	6.625	0.000
z	0.000	0.000	6.328

<r²>	112.521
(<r²>)^1/2	10.608

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

using model chemistry: HF/CEP-121G*

States and conformations

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