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	hartrees
Energy at 0K	-232.218679
Energy at 298.15K	-232.227130
HF Energy	-232.218679
Nuclear repulsion energy	175.651096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3008	21.99
2	A'	3139	2997	46.84
3	A'	3096	2956	4.83
4	A'	3057	2918	19.93
5	A'	2892	2761	102.51
6	A'	1844	1761	230.33
7	A'	1514	1445	21.07
8	A'	1505	1437	10.78
9	A'	1427	1362	2.44
10	A'	1411	1347	3.72
11	A'	1317	1258	0.90
12	A'	1188	1134	9.06
13	A'	1185	1132	0.90
14	A'	938	895	19.96
15	A'	855	817	20.87
16	A'	549	524	5.88
17	A'	352	336	7.89
18	A'	333	318	0.21
19	A'	235	224	0.97
20	A"	3150	3008	14.03
21	A"	3135	2993	3.33
22	A"	3055	2917	25.43
23	A"	1491	1424	2.14
24	A"	1488	1420	2.14
25	A"	1401	1338	6.31
26	A"	1344	1283	0.45
27	A"	1147	1095	1.11
28	A"	999	954	0.48
29	A"	957	914	0.30
30	A"	934	891	1.87
31	A"	328	313	0.97
32	A"	212	202	0.05
33	A"	67	64	6.88

Atom	x (Å)	y (Å)	z (Å)
H1	0.276	0.555	2.172
H2	0.276	0.555	-2.172
H3	-1.019	1.398	-1.299
H4	-1.019	1.398	1.299
H5	0.632	2.043	1.271
H6	0.632	2.043	-1.271
C7	0.042	1.123	-1.267
C8	0.042	1.123	1.267
H9	1.416	0.030	0.000
C10	0.355	0.300	0.000
C11	-0.439	-0.960	0.000
H12	-1.528	-0.862	0.000
O13	0.042	-2.084	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3438	3.7991	1.7739	1.7749	3.7673	3.4931	1.0936	2.5086	2.1884	2.7430	3.1587	3.4264
H2	4.3438		1.7739	3.7991	3.7673	1.7749	1.0936	3.4931	2.5086	2.1884	2.7430	3.1587	3.4264
H3	3.7991	1.7739		2.5983	3.1221	1.7726	1.0961	2.7901	3.0798	2.1865	2.7537	2.6553	3.8648
H4	1.7739	3.7991	2.5983		1.7726	3.1221	2.7901	1.0961	3.0798	2.1865	2.7537	2.6553	3.8648
H5	1.7749	3.7673	3.1221	1.7726		2.5421	2.7631	1.0927	2.5058	2.1749	3.4319	3.8359	4.3584
H6	3.7673	1.7749	1.7726	3.1221	2.5421		1.0927	2.7631	2.5058	2.1749	3.4319	3.8359	4.3584
C7	3.4931	1.0936	1.0961	2.7901	2.7631	1.0927		2.5337	2.1650	1.5430	2.4850	2.8297	3.4485
C8	1.0936	3.4931	2.7901	1.0961	1.0927	2.7631	2.5337		2.1650	1.5430	2.4850	2.8297	3.4485
H9	2.5086	2.5086	3.0798	3.0798	2.5058	2.5058	2.1650	2.1650		1.0946	2.1025	3.0759	2.5220
C10	2.1884	2.1884	2.1865	2.1865	2.1749	2.1749	1.5430	1.5430	1.0946		1.4889	2.2121	2.4046
C11	2.7430	2.7430	2.7537	2.7537	3.4319	3.4319	2.4850	2.4850	2.1025	1.4889		1.0935	1.2227
H12	3.1587	3.1587	2.6553	2.6553	3.8359	3.8359	2.8297	2.8297	3.0759	2.2121	1.0935		1.9896
O13	3.4264	3.4264	3.8648	3.8648	4.3584	4.3584	3.4485	3.4485	2.5220	2.4046	1.2227	1.9896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.212	H1	C8	H5	108.551
H1	C8	C10	111.045	H2	C7	H3	108.212
H2	C7	H6	108.551	H2	C7	C10	111.045
H3	C7	H6	108.165	H3	C7	C10	110.750
H4	C8	H5	108.165	H4	C8	C10	110.750
H5	C8	C10	110.033	H6	C7	C10	110.033
C7	C10	C8	110.374	C7	C10	H9	109.150
C7	C10	C11	110.074	C8	C10	H9	109.150
C8	C10	C11	110.074	H9	C10	C11	107.972
C10	C11	H12	117.049	C10	C11	O13	124.649
H12	C11	O13	118.302

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.181
2	H	0.181
3	H	0.170
4	H	0.170
5	H	0.173
6	H	0.173
7	C	-0.607
8	C	-0.607
9	H	0.189
10	C	0.111
11	C	0.117
12	H	0.120
13	O	-0.372

	x	y	z	Total
	-0.513	3.054	0.000	3.097
CHELPG
AIM
ESP

	x	y	z
x	7.028	-0.189	0.000
y	-0.189	8.578	0.000
z	0.000	0.000	6.972

<r²>	134.754
(<r²>)^1/2	11.608

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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