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	hartrees
Energy at 0K	-232.391034
Energy at 298.15K	-232.399514
Nuclear repulsion energy	174.065639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3012	28.22
2	A'	3122	3004	62.76
3	A'	3074	2957	5.95
4	A'	3044	2929	21.16
5	A'	2917	2807	102.14
6	A'	1733	1667	142.64
7	A'	1553	1494	18.25
8	A'	1548	1489	8.34
9	A'	1468	1412	1.67
10	A'	1435	1381	3.65
11	A'	1352	1301	1.92
12	A'	1209	1163	4.54
13	A'	1209	1163	1.20
14	A'	931	896	24.94
15	A'	859	826	20.71
16	A'	547	526	6.07
17	A'	361	347	8.14
18	A'	340	328	0.47
19	A'	229	221	0.69
20	A"	3129	3010	19.40
21	A"	3115	2996	3.61
22	A"	3041	2926	25.54
23	A"	1537	1479	1.67
24	A"	1534	1475	2.52
25	A"	1448	1393	5.18
26	A"	1373	1321	1.40
27	A"	1143	1100	1.44
28	A"	999	961	0.01
29	A"	979	942	0.88
30	A"	958	921	1.76
31	A"	336	323	0.84
32	A"	213	205	0.07
33	A"	61	59	6.16

Atom	x (Å)	y (Å)	z (Å)
H1	-0.228	0.613	2.182
H2	-0.228	0.613	-2.182
H3	-1.709	0.125	-1.330
H4	-1.709	0.125	1.330
H5	-1.169	1.811	1.272
H6	-1.169	1.811	-1.272
C7	-0.824	0.772	-1.276
C8	-0.824	0.772	1.276
H9	0.909	1.094	0.000
C10	0.000	0.480	0.000
C11	0.442	-0.967	0.000
H12	-0.389	-1.704	0.000
O13	1.616	-1.353	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3632	3.8423	1.7760	1.7742	3.7749	3.5122	1.0953	2.5067	2.1975	2.7758	3.1864	3.4674
H2	4.3632		1.7760	3.8423	3.7749	1.7742	1.0953	3.5122	2.5067	2.1975	2.7758	3.1864	3.4674
H3	3.8423	1.7760		2.6608	3.1481	1.7720	1.0975	2.8276	3.0919	2.1944	2.7541	2.6180	3.8734
H4	1.7760	3.8423	2.6608		1.7720	3.1481	2.8276	1.0975	3.0919	2.1944	2.7541	2.6180	3.8734
H5	1.7742	3.7749	3.1481	1.7720		2.5444	2.7738	1.0955	2.5393	2.1809	3.4543	3.8188	4.4025
H6	3.7749	1.7742	1.7720	3.1481	2.5444		1.0955	2.7738	2.5393	2.1809	3.4543	3.8188	4.4025
C7	3.5122	1.0953	1.0975	2.8276	2.7738	1.0955		2.5522	2.1756	1.5465	2.5006	2.8188	3.4772
C8	1.0953	3.5122	2.8276	1.0975	1.0955	2.7738	2.5522		2.1756	1.5465	2.5006	2.8188	3.4772
H9	2.5067	2.5067	3.0919	3.0919	2.5393	2.5393	2.1756	2.1756		1.0967	2.1137	3.0845	2.5468
C10	2.1975	2.1975	2.1944	2.1944	2.1809	2.1809	1.5465	1.5465	1.0967		1.5132	2.2185	2.4432
C11	2.7758	2.7758	2.7541	2.7541	3.4543	3.4543	2.5006	2.5006	2.1137	1.5132		1.1104	1.2358
H12	3.1864	3.1864	2.6180	2.6180	3.8188	3.8188	2.8188	2.8188	3.0845	2.2185	1.1104		2.0356
O13	3.4674	3.4674	3.8734	3.8734	4.4025	4.4025	3.4772	3.4772	2.5468	2.4432	1.2358	2.0356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.176	H1	C8	H5	108.157
H1	C8	C10	111.431	H2	C7	H3	108.176
H2	C7	H6	108.157	H2	C7	C10	111.431
H3	C7	H6	107.806	H3	C7	C10	111.045
H4	C8	H5	107.806	H4	C8	C10	111.045
H5	C8	C10	110.100	H6	C7	C10	110.100
C7	C10	C8	111.204	C7	C10	H9	109.617
C7	C10	C11	109.614	C8	C10	H9	109.617
C8	C10	C11	109.614	H9	C10	C11	107.083
C10	C11	H12	114.596	C10	C11	O13	125.132
H12	C11	O13	120.272

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

using model chemistry: B3LYP/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	0.151
2	H	0.151
3	H	0.139
4	H	0.139
5	H	0.148
6	H	0.148
7	C	-0.412
8	C	-0.412
9	H	0.154
10	C	-0.163
11	C	0.239
12	H	0.101
13	O	-0.384

	x	y	z	Total
	-2.660	1.585	0.000	3.096
CHELPG
AIM
ESP

	x	y	z
x	7.151	-0.676	0.000
y	-0.676	6.548	0.000
z	0.000	0.000	5.912

<r²>	136.808
(<r²>)^1/2	11.697

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

using model chemistry: B3LYP/6-31G

States and conformations

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