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	hartrees
Energy at 0K	-232.446549
Energy at 298.15K	-232.454988
HF Energy	-232.446549
Nuclear repulsion energy	175.792150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	2997	30.71
2	A'	3122	2986	55.92
3	A'	3084	2950	4.38
4	A'	3045	2912	19.32
5	A'	2855	2731	116.56
6	A'	1863	1782	211.24
7	A'	1516	1450	20.85
8	A'	1511	1446	8.20
9	A'	1436	1373	1.49
10	A'	1421	1359	5.91
11	A'	1322	1264	0.60
12	A'	1189	1137	4.10
13	A'	1188	1136	5.42
14	A'	933	893	18.13
15	A'	854	817	23.32
16	A'	553	529	6.30
17	A'	360	344	7.53
18	A'	339	325	0.44
19	A'	243	232	0.81
20	A"	3132	2996	12.34
21	A"	3116	2981	7.81
22	A"	3043	2910	25.32
23	A"	1498	1433	2.85
24	A"	1491	1426	0.62
25	A"	1406	1345	6.25
26	A"	1347	1288	0.47
27	A"	1149	1099	0.80
28	A"	995	952	0.19
29	A"	961	919	0.69
30	A"	936	895	1.45
31	A"	330	316	0.49
32	A"	217	208	0.03
33	A"	29	28	6.04

Atom	x (Å)	y (Å)	z (Å)
H1	0.306	0.561	2.170
H2	0.306	0.561	-2.170
H3	-1.030	1.349	-1.315
H4	-1.030	1.349	1.315
H5	0.587	2.058	1.271
H6	0.587	2.058	-1.271
C7	0.038	1.113	-1.267
C8	0.038	1.113	1.267
H9	1.423	0.032	0.000
C10	0.367	0.315	0.000
C11	-0.430	-0.967	0.000
H12	-1.535	-0.825	0.000
O13	0.038	-2.074	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3405	3.8146	1.7716	1.7693	3.7632	3.4912	1.0926	2.4976	2.1850	2.7539	3.1650	3.4238
H2	4.3405		1.7716	3.8146	3.7632	1.7693	1.0926	3.4912	2.4976	2.1850	2.7539	3.1650	3.4238
H3	3.8146	1.7716		2.6294	3.1310	1.7664	1.0951	2.8035	3.0794	2.1797	2.7294	2.5898	3.8189
H4	1.7716	3.8146	2.6294		1.7664	3.1310	2.8035	1.0951	3.0794	2.1797	2.7294	2.5898	3.8189
H5	1.7693	3.7632	3.1310	1.7664		2.5416	2.7626	1.0926	2.5340	2.1686	3.4348	3.7982	4.3576
H6	3.7632	1.7693	1.7664	3.1310	2.5416		1.0926	2.7626	2.5340	2.1686	3.4348	3.7982	4.3576
C7	3.4912	1.0926	1.0951	2.8035	2.7626	1.0926		2.5331	2.1662	1.5331	2.4798	2.7989	3.4296
C8	1.0926	3.4912	2.8035	1.0951	1.0926	2.7626	2.5331		2.1662	1.5331	2.4798	2.7989	3.4296
H9	2.4976	2.4976	3.0794	3.0794	2.5340	2.5340	2.1662	2.1662		1.0931	2.1048	3.0793	2.5200
C10	2.1850	2.1850	2.1797	2.1797	2.1686	2.1686	1.5331	1.5331	1.0931		1.5090	2.2171	2.4110
C11	2.7539	2.7539	2.7294	2.7294	3.4348	3.4348	2.4798	2.4798	2.1048	1.5090		1.1137	1.2022
H12	3.1650	3.1650	2.5898	2.5898	3.7982	3.7982	2.7989	2.7989	3.0793	2.2171	1.1137		2.0086
O13	3.4238	3.4238	3.8189	3.8189	4.3576	4.3576	3.4296	3.4296	2.5200	2.4110	1.2022	2.0086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.148	H1	C8	H5	108.127
H1	C8	C10	111.542	H2	C7	H3	108.148
H2	C7	H6	108.127	H2	C7	C10	111.542
H3	C7	H6	107.691	H3	C7	C10	110.962
H4	C8	H5	107.691	H4	C8	C10	110.962
H5	C8	C10	110.237	H6	C7	C10	110.237
C7	C10	C8	111.409	C7	C10	H9	110.015
C7	C10	C11	109.202	C8	C10	H9	110.015
C8	C10	C11	109.202	H9	C10	C11	106.883
C10	C11	H12	114.576	C10	C11	O13	125.183
H12	C11	O13	120.242

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

using model chemistry: wB97X-D/6-311G**

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	0.135
2	H	0.135
3	H	0.118
4	H	0.118
5	H	0.129
6	H	0.129
7	C	-0.317
8	C	-0.317
9	H	0.149
10	C	-0.276
11	C	0.212
12	H	0.067
13	O	-0.282

	x	y	z	Total
	-0.484	2.776	0.000	2.818
CHELPG
AIM
ESP

	x	y	z
x	6.745	-0.157	0.000
y	-0.157	7.892	0.000
z	0.000	0.000	6.661

<r²>	134.400
(<r²>)^1/2	11.593

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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