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	hartrees
Energy at 0K	-43.326830
Energy at 298.15K	-43.335266
Nuclear repulsion energy	97.129119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3005	44.80
2	A'	3077	2998	98.90
3	A'	3032	2955	3.57
4	A'	2986	2910	30.88
5	A'	2887	2813	104.42
6	A'	1670	1627	167.31
7	A'	1530	1491	18.05
8	A'	1524	1485	7.97
9	A'	1439	1403	2.11
10	A'	1406	1370	4.96
11	A'	1330	1296	3.24
12	A'	1194	1164	3.47
13	A'	1186	1156	1.87
14	A'	920	897	19.81
15	A'	840	819	19.60
16	A'	531	517	6.06
17	A'	350	341	9.11
18	A'	329	320	0.39
19	A'	226	220	0.79
20	A"	3081	3002	28.98
21	A"	3065	2987	4.32
22	A"	2982	2906	36.29
23	A"	1513	1475	1.12
24	A"	1511	1473	3.28
25	A"	1420	1384	6.34
26	A"	1346	1312	1.18
27	A"	1129	1100	3.02
28	A"	982	957	0.21
29	A"	956	931	0.36
30	A"	938	914	2.11
31	A"	325	316	1.21
32	A"	205	200	0.05
33	A"	69	67	7.56

Atom	x (Å)	y (Å)	z (Å)
H1	-0.239	0.581	2.193
H2	-0.239	0.581	-2.193
H3	-1.699	0.025	-1.341
H4	-1.699	0.025	1.341
H5	-1.238	1.738	1.286
H6	-1.238	1.738	-1.286
C7	-0.843	0.714	-1.287
C8	-0.843	0.714	1.287
H9	0.877	1.127	0.000
C10	0.000	0.466	0.000
C11	0.522	-0.971	0.000
H12	-0.260	-1.764	0.000
O13	1.732	-1.290	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3867	3.8646	1.7797	1.7777	3.8000	3.5350	1.0974	2.5205	2.2093	2.7923	3.2110	3.4921
H2	4.3867		1.7797	3.8646	3.8000	1.7777	1.0974	3.5350	2.5205	2.2093	2.7923	3.2110	3.4921
H3	3.8646	1.7797		2.6825	3.1699	1.7751	1.0997	2.8486	3.1059	2.2090	2.7789	2.6590	3.9113
H4	1.7797	3.8646	2.6825		1.7751	3.1699	2.8486	1.0997	3.1059	2.2090	2.7789	2.6590	3.9113
H5	1.7777	3.8000	3.1699	1.7751		2.5713	2.7971	1.0978	2.5486	2.1916	3.4764	3.8567	4.4316
H6	3.8000	1.7777	1.7751	3.1699	2.5713		1.0978	2.7971	2.5486	2.1916	3.4764	3.8567	4.4316
C7	3.5350	1.0974	1.0997	2.8486	2.7971	1.0978		2.5740	2.1874	1.5585	2.5211	2.8522	3.5073
C8	1.0974	3.5350	2.8486	1.0997	1.0978	2.7971	2.5740		2.1874	1.5585	2.5211	2.8522	3.5073
H9	2.5205	2.5205	3.1059	3.1059	2.5486	2.5486	2.1874	2.1874		1.0980	2.1273	3.1064	2.5640
C10	2.2093	2.2093	2.2090	2.2090	2.1916	2.1916	1.5585	1.5585	1.0980		1.5282	2.2449	2.4662
C11	2.7923	2.7923	2.7789	2.7789	3.4764	3.4764	2.5211	2.5211	2.1273	1.5282		1.1140	1.2514
H12	3.2110	3.2110	2.6590	2.6590	3.8567	3.8567	2.8522	2.8522	3.1064	2.2449	1.1140		2.0473
O13	3.4921	3.4921	3.9113	3.9113	4.4316	4.4316	3.5073	3.5073	2.5640	2.4662	1.2514	2.0473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.194	H1	C8	H5	108.153
H1	C8	C10	111.398	H2	C7	H3	108.194
H2	C7	H6	108.153	H2	C7	C10	111.398
H3	C7	H6	107.754	H3	C7	C10	111.235
H4	C8	H5	107.754	H4	C8	C10	111.235
H5	C8	C10	109.978	H6	C7	C10	109.978
C7	C10	C8	111.346	C7	C10	H9	109.643
C7	C10	C11	109.525	C8	C10	H9	109.643
C8	C10	C11	109.525	H9	C10	C11	107.060
C10	C11	H12	115.455	C10	C11	O13	124.767
H12	C11	O13	119.778

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

using model chemistry: B3LYP/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	0.166
2	H	0.166
3	H	0.147
4	H	0.147
5	H	0.159
6	H	0.159
7	C	-0.513
8	C	-0.513
9	H	0.148
10	C	0.056
11	C	-0.049
12	H	0.077
13	O	-0.149

	x	y	z	Total
	-2.951	1.525	0.000	3.321
CHELPG
AIM
ESP

	x	y	z
x	8.048	-0.644	0.000
y	-0.644	7.200	0.000
z	0.000	0.000	6.735

<r²>	115.468
(<r²>)^1/2	10.746

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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