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	hartrees
Energy at 0K	-232.557999
Energy at 298.15K	-232.566433
HF Energy	-232.557999
Nuclear repulsion energy	175.616792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	2986	24.89
2	A'	3095	2979	52.65
3	A'	3057	2943	4.41
4	A'	3029	2916	17.11
5	A'	2838	2732	104.03
6	A'	1807	1739	214.57
7	A'	1513	1456	15.25
8	A'	1505	1448	7.60
9	A'	1429	1376	0.80
10	A'	1412	1359	3.66
11	A'	1321	1271	1.18
12	A'	1185	1140	5.91
13	A'	1181	1137	3.79
14	A'	914	880	20.36
15	A'	845	813	20.45
16	A'	545	524	5.18
17	A'	353	339	7.25
18	A'	332	320	0.18
19	A'	228	219	0.80
20	A"	3101	2985	15.84
21	A"	3088	2972	4.00
22	A"	3027	2913	22.38
23	A"	1492	1437	1.42
24	A"	1490	1434	1.41
25	A"	1402	1350	3.09
26	A"	1348	1298	1.23
27	A"	1135	1093	1.30
28	A"	983	946	0.06
29	A"	960	924	0.25
30	A"	934	899	1.16
31	A"	330	318	0.80
32	A"	207	199	0.03
33	A"	69	66	6.09

Atom	x (Å)	y (Å)	z (Å)
H1	0.308	0.564	2.172
H2	0.308	0.564	-2.172
H3	-1.026	1.353	-1.324
H4	-1.026	1.353	1.324
H5	0.588	2.058	1.274
H6	0.588	2.058	-1.274
C7	0.039	1.115	-1.270
C8	0.039	1.115	1.270
H9	1.418	0.036	0.000
C10	0.364	0.316	0.000
C11	-0.430	-0.968	0.000
H12	-1.533	-0.832	0.000
O13	0.039	-2.079	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3431	3.8237	1.7668	1.7648	3.7662	3.4960	1.0905	2.4956	2.1864	2.7580	3.1708	3.4309
H2	4.3431		1.7668	3.8237	3.7662	1.7648	1.0905	3.4960	2.4956	2.1864	2.7580	3.1708	3.4309
H3	3.8237	1.7668		2.6476	3.1388	1.7619	1.0925	2.8142	3.0765	2.1817	2.7376	2.6044	3.8293
H4	1.7668	3.8237	2.6476		1.7619	3.1388	2.8142	1.0925	3.0765	2.1817	2.7376	2.6044	3.8293
H5	1.7648	3.7662	3.1388	1.7619		2.5487	2.7684	1.0906	2.5304	2.1696	3.4371	3.8042	4.3629
H6	3.7662	1.7648	1.7619	3.1388	2.5487		1.0906	2.7684	2.5304	2.1696	3.4371	3.8042	4.3629
C7	3.4960	1.0905	1.0925	2.8142	2.7684	1.0906		2.5404	2.1640	1.5355	2.4846	2.8065	3.4374
C8	1.0905	3.4960	2.8142	1.0925	1.0906	2.7684	2.5404		2.1640	1.5355	2.4846	2.8065	3.4374
H9	2.4956	2.4956	3.0765	3.0765	2.5304	2.5304	2.1640	2.1640		1.0914	2.1033	3.0766	2.5246
C10	2.1864	2.1864	2.1817	2.1817	2.1696	2.1696	1.5355	1.5355	1.0914		1.5095	2.2173	2.4167
C11	2.7580	2.7580	2.7376	2.7376	3.4371	3.4371	2.4846	2.4846	2.1033	1.5095		1.1117	1.2057
H12	3.1708	3.1708	2.6044	2.6044	3.8042	3.8042	2.8065	2.8065	3.0766	2.2173	1.1117		2.0066
O13	3.4309	3.4309	3.8293	3.8293	4.3629	4.3629	3.4374	3.4374	2.5246	2.4167	1.2057	2.0066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.063	H1	C8	H5	108.032
H1	C8	C10	111.609	H2	C7	H3	108.063
H2	C7	H6	108.032	H2	C7	C10	111.609
H3	C7	H6	107.618	H3	C7	C10	111.108
H4	C8	H5	107.618	H4	C8	C10	111.108
H5	C8	C10	110.264	H6	C7	C10	110.264
C7	C10	C8	111.623	C7	C10	H9	109.775
C7	C10	C11	109.359	C8	C10	H9	109.775
C8	C10	C11	109.359	H9	C10	C11	106.829
C10	C11	H12	114.690	C10	C11	O13	125.395
H12	C11	O13	119.915

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

using model chemistry: B3LYP/Def2TZVPP

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	0.101
2	H	0.101
3	H	0.079
4	H	0.079
5	H	0.086
6	H	0.086
7	C	-0.274
8	C	-0.274
9	H	0.041
10	C	0.102
11	C	0.086
12	H	0.043
13	O	-0.256

	x	y	z	Total
	-0.461	2.892	0.000	2.928
CHELPG
AIM
ESP

	x	y	z
x	7.240	-0.125	0.000
y	-0.125	8.706	0.000
z	0.000	0.000	7.374

<r²>	135.068
(<r²>)^1/2	11.622

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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