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	hartrees
Energy at 0K	-232.313640
Energy at 298.15K	-232.321974
HF Energy	-232.313640
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3014	30.23
2	A'	3066	3006	68.45
3	A'	3023	2964	7.79
4	A'	2991	2932	22.03
5	A'	2766	2712	145.93
6	A'	1782	1748	177.32
7	A'	1513	1484	12.51
8	A'	1505	1476	7.36
9	A'	1421	1393	0.75
10	A'	1403	1376	3.12
11	A'	1299	1274	1.65
12	A'	1170	1148	1.41
13	A'	1161	1138	7.17
14	A'	902	885	23.33
15	A'	834	818	22.67
16	A'	534	524	4.55
17	A'	350	343	6.16
18	A'	329	322	0.31
19	A'	231	226	0.76
20	A"	3074	3013	23.06
21	A"	3059	2999	2.81
22	A"	2987	2929	29.90
23	A"	1492	1463	1.55
24	A"	1490	1461	0.70
25	A"	1394	1367	1.42
26	A"	1331	1305	2.05
27	A"	1113	1091	0.32
28	A"	970	951	0.07
29	A"	943	924	0.75
30	A"	924	906	1.05
31	A"	325	319	0.42
32	A"	207	203	0.09
33	A"	56	55	4.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.312	0.568	2.182
H2	0.312	0.568	-2.182
H3	-1.039	1.351	-1.323
H4	-1.039	1.351	1.323
H5	0.583	2.077	1.274
H6	0.583	2.077	-1.274
C7	0.037	1.123	-1.273
C8	0.037	1.123	1.273
H9	1.436	0.042	0.000
C10	0.371	0.319	0.000
C11	-0.429	-0.973	0.000
H12	-1.543	-0.811	0.000
O13	0.037	-2.097	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3631	3.8365	1.7820	1.7821	3.7808	3.5100	1.0992	2.5098	2.1965	2.7718	3.1780	3.4547
H2	4.3631		1.7820	3.8365	3.7808	1.7821	1.0992	3.5100	2.5098	2.1965	2.7718	3.1780	3.4547
H3	3.8365	1.7820		2.6457	3.1469	1.7779	1.1013	2.8197	3.0967	2.1920	2.7432	2.5844	3.8469
H4	1.7820	3.8365	2.6457		1.7779	3.1469	2.8197	1.1013	3.0967	2.1920	2.7432	2.5844	3.8469
H5	1.7821	3.7808	3.1469	1.7779		2.5484	2.7748	1.0996	2.5484	2.1816	3.4576	3.8060	4.3984
H6	3.7808	1.7821	1.7779	3.1469	2.5484		1.0996	2.7748	2.5484	2.1816	3.4576	3.8060	4.3984
C7	3.5100	1.0992	1.1013	2.8197	2.7748	1.0996		2.5467	2.1786	1.5424	2.4966	2.8032	3.4624
C8	1.0992	3.5100	2.8197	1.1013	1.0996	2.7748	2.5467		2.1786	1.5424	2.4966	2.8032	3.4624
H9	2.5098	2.5098	3.0967	3.0967	2.5484	2.5484	2.1786	2.1786		1.0998	2.1233	3.0983	2.5552
C10	2.1965	2.1965	2.1920	2.1920	2.1816	2.1816	1.5424	1.5424	1.0998		1.5205	2.2231	2.4391
C11	2.7718	2.7718	2.7432	2.7432	3.4576	3.4576	2.4966	2.4966	2.1233	1.5205		1.1254	1.2166
H12	3.1780	3.1780	2.5844	2.5844	3.8060	3.8060	2.8032	2.8032	3.0983	2.2231	1.1254		2.0374
O13	3.4547	3.4547	3.8469	3.8469	4.3984	4.3984	3.4624	3.4624	2.5552	2.4391	1.2166	2.0374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.082	H1	C8	H5	108.161
H1	C8	C10	111.516	H2	C7	H3	108.082
H2	C7	H6	108.161	H2	C7	C10	111.516
H3	C7	H6	107.674	H3	C7	C10	110.983
H4	C8	H5	107.674	H4	C8	C10	110.983
H5	C8	C10	110.290	H6	C7	C10	110.290
C7	C10	C8	111.441	C7	C10	H9	109.892
C7	C10	C11	109.305	C8	C10	H9	109.892
C8	C10	C11	109.305	H9	C10	C11	106.893
C10	C11	H12	113.827	C10	C11	O13	125.597
H12	C11	O13	120.576

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

using model chemistry: B97D3/6-31G*

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
1	H	0.167
2	H	0.167
3	H	0.153
4	H	0.153
5	H	0.162
6	H	0.162
7	C	-0.471
8	C	-0.471
9	H	0.159
10	C	-0.149
11	C	0.253
12	H	0.089
13	O	-0.373

	x	y	z	Total
	-0.378	2.695	0.000	2.721
CHELPG
AIM
ESP

	x	y	z
x	6.423	-0.082	0.000
y	-0.082	7.792	0.000
z	0.000	0.000	6.247

<r²>	135.842
(<r²>)^1/2	11.655

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

using model chemistry: B97D3/6-31G*

States and conformations

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