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	hartrees
Energy at 0K	-232.370842
Energy at 298.15K	-232.379274
Nuclear repulsion energy	175.301320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3006	23.62
2	A'	3133	2997	52.25
3	A'	3090	2956	5.64
4	A'	3056	2924	17.87
5	A'	2873	2749	119.66
6	A'	1851	1771	182.95
7	A'	1536	1469	16.74
8	A'	1529	1463	8.78
9	A'	1446	1384	2.04
10	A'	1430	1368	3.48
11	A'	1326	1269	1.08
12	A'	1193	1142	0.21
13	A'	1190	1138	8.54
14	A'	934	893	20.41
15	A'	855	818	23.51
16	A'	546	523	5.91
17	A'	355	339	6.97
18	A'	330	315	0.22
19	A'	233	223	0.83
20	A"	3141	3005	16.21
21	A"	3128	2992	2.80
22	A"	3053	2921	23.75
23	A"	1516	1451	1.77
24	A"	1512	1447	1.28
25	A"	1422	1360	3.99
26	A"	1358	1300	0.98
27	A"	1148	1098	0.39
28	A"	998	955	0.16
29	A"	962	921	0.83
30	A"	942	902	1.54
31	A"	325	311	0.66
32	A"	216	207	0.07
33	A"	67	64	4.94

Atom	x (Å)	y (Å)	z (Å)
H1	-0.222	0.605	2.173
H2	-0.222	0.605	-2.173
H3	-1.697	0.105	-1.324
H4	-1.697	0.105	1.324
H5	-1.177	1.796	1.271
H6	-1.177	1.796	-1.271
C7	-0.819	0.761	-1.268
C8	-0.819	0.761	1.268
H9	0.907	1.100	0.000
C10	0.000	0.484	0.000
C11	0.450	-0.960	0.000
H12	-0.389	-1.698	0.000
O13	1.599	-1.336	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3466	3.8281	1.7742	1.7730	3.7677	3.4960	1.0953	2.4984	2.1880	2.7614	3.1711	3.4363
H2	4.3466		1.7742	3.8281	3.7677	1.7730	1.0953	3.4960	2.4984	2.1880	2.7614	3.1711	3.4363
H3	3.8281	1.7742		2.6472	3.1405	1.7697	1.0974	2.8137	3.0856	2.1852	2.7382	2.5911	3.8333
H4	1.7742	3.8281	2.6472		1.7697	3.1405	2.8137	1.0974	3.0856	2.1852	2.7382	2.5911	3.8333
H5	1.7730	3.7677	3.1405	1.7697		2.5427	2.7655	1.0956	2.5380	2.1731	3.4438	3.8006	4.3740
H6	3.7677	1.7730	1.7697	3.1405	2.5427		1.0956	2.7655	2.5380	2.1731	3.4438	3.8006	4.3740
C7	3.4960	1.0953	1.0974	2.8137	2.7655	1.0956		2.5359	2.1678	1.5343	2.4856	2.7994	3.4422
C8	1.0953	3.4960	2.8137	1.0974	1.0956	2.7655	2.5359		2.1678	1.5343	2.4856	2.7994	3.4422
H9	2.4984	2.4984	3.0856	3.0856	2.5380	2.5380	2.1678	2.1678		1.0962	2.1103	3.0837	2.5328
C10	2.1880	2.1880	2.1852	2.1852	2.1731	2.1731	1.5343	1.5343	1.0962		1.5127	2.2165	2.4229
C11	2.7614	2.7614	2.7382	2.7382	3.4438	3.4438	2.4856	2.4856	2.1103	1.5127		1.1177	1.2089
H12	3.1711	3.1711	2.5911	2.5911	3.8006	3.8006	2.7994	2.7994	3.0837	2.2165	1.1177		2.0211
O13	3.4363	3.4363	3.8333	3.8333	4.3740	4.3740	3.4422	3.4422	2.5328	2.4229	1.2089	2.0211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.022	H1	C8	H5	108.037
H1	C8	C10	111.528	H2	C7	H3	108.022
H2	C7	H6	108.037	H2	C7	C10	111.528
H3	C7	H6	107.595	H3	C7	C10	111.183
H4	C8	H5	107.595	H4	C8	C10	111.183
H5	C8	C10	110.326	H6	C7	C10	110.326
C7	C10	C8	111.461	C7	C10	H9	109.874
C7	C10	C11	109.320	C8	C10	H9	109.874
C8	C10	C11	109.320	H9	C10	C11	106.881
C10	C11	H12	113.998	C10	C11	O13	125.436
H12	C11	O13	120.566

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	H	0.187	0.116
2	H	0.187	0.116
3	H	0.172	0.110
4	H	0.172	0.110
5	H	0.181	0.129
6	H	0.181	0.129
7	C	-0.524	-0.461
8	C	-0.524	-0.461
9	H	0.187	-0.011
10	C	-0.203	0.304
11	C	0.261	0.370
12	H	0.113	-0.014
13	O	-0.390	-0.433

	x	y	z	Total
	-2.377	1.471	0.000	2.795
CHELPG
AIM
ESP	-2.413	1.474	0.000	2.828

<r²>	134.712
(<r²>)^1/2	11.607

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

using model chemistry: B3PW91/6-31G*

States and conformations

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