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	hartrees
Energy at 0K	-232.335136
Energy at 298.15K	-232.343476
HF Energy	-232.335136
Nuclear repulsion energy	174.428530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3020	29.86
2	A'	3064	3011	66.83
3	A'	3024	2972	6.09
4	A'	2985	2934	26.04
5	A'	2787	2739	131.02
6	A'	1753	1722	225.76
7	A'	1490	1464	16.54
8	A'	1480	1455	9.35
9	A'	1400	1376	1.13
10	A'	1381	1357	2.32
11	A'	1287	1265	1.73
12	A'	1157	1137	3.07
13	A'	1153	1133	6.94
14	A'	897	882	24.42
15	A'	830	816	20.04
16	A'	533	524	4.12
17	A'	350	344	7.34
18	A'	330	324	0.23
19	A'	229	225	0.85
20	A"	3072	3019	22.08
21	A"	3058	3005	2.47
22	A"	2982	2931	34.97
23	A"	1467	1442	1.60
24	A"	1465	1440	1.80
25	A"	1373	1349	2.60
26	A"	1314	1291	1.44
27	A"	1103	1084	1.39
28	A"	962	945	0.13
29	A"	935	919	0.23
30	A"	915	899	1.52
31	A"	326	320	0.71
32	A"	204	200	0.05
33	A"	59	58	5.85

Atom	x (Å)	y (Å)	z (Å)
H1	0.308	0.567	2.182
H2	0.308	0.567	-2.182
H3	-1.037	1.357	-1.322
H4	-1.037	1.357	1.322
H5	0.588	2.073	1.276
H6	0.588	2.073	-1.276
C7	0.037	1.122	-1.274
C8	0.037	1.122	1.274
H9	1.435	0.043	0.000
C10	0.371	0.319	0.000
C11	-0.431	-0.970	0.000
H12	-1.543	-0.819	0.000
O13	0.037	-2.097	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3638	3.8354	1.7814	1.7800	3.7816	3.5112	1.0981	2.5111	2.1969	2.7694	3.1795	3.4538
H2	4.3638		1.7814	3.8354	3.7816	1.7800	1.0981	3.5112	2.5111	2.1969	2.7694	3.1795	3.4538
H3	3.8354	1.7814		2.6437	3.1463	1.7761	1.1003	2.8194	3.0961	2.1927	2.7443	2.5958	3.8508
H4	1.7814	3.8354	2.6437		1.7761	3.1463	2.8194	1.1003	3.0961	2.1927	2.7443	2.5958	3.8508
H5	1.7800	3.7816	3.1463	1.7761		2.5511	2.7765	1.0986	2.5431	2.1798	3.4535	3.8121	4.3952
H6	3.7816	1.7800	1.7761	3.1463	2.5511		1.0986	2.7765	2.5431	2.1798	3.4535	3.8121	4.3952
C7	3.5112	1.0981	1.1003	2.8194	2.7765	1.0986		2.5488	2.1783	1.5433	2.4946	2.8090	3.4623
C8	1.0981	3.5112	2.8194	1.1003	1.0986	2.7765	2.5488		2.1783	1.5433	2.4946	2.8090	3.4623
H9	2.5111	2.5111	3.0961	3.0961	2.5431	2.5431	2.1783	2.1783		1.0991	2.1231	3.1005	2.5557
C10	2.1969	2.1969	2.1927	2.1927	2.1798	2.1798	1.5433	1.5433	1.0991		1.5182	2.2270	2.4385
C11	2.7694	2.7694	2.7443	2.7443	3.4535	3.4535	2.4946	2.4946	2.1231	1.5182		1.1227	1.2197
H12	3.1795	3.1795	2.5958	2.5958	3.8121	3.8121	2.8090	2.8090	3.1005	2.2270	1.1227		2.0323
O13	3.4538	3.4538	3.8508	3.8508	4.3952	4.3952	3.4623	3.4623	2.5557	2.4385	1.2197	2.0323

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.138	H1	C8	H5	108.127
H1	C8	C10	111.592	H2	C7	H3	108.138
H2	C7	H6	108.127	H2	C7	C10	111.592
H3	C7	H6	107.655	H3	C7	C10	111.031
H4	C8	H5	107.655	H4	C8	C10	111.031
H5	C8	C10	110.160	H6	C7	C10	110.160
C7	C10	C8	111.509	C7	C10	H9	109.859
C7	C10	C11	109.210	C8	C10	H9	109.859
C8	C10	C11	109.210	H9	C10	C11	107.084
C10	C11	H12	114.296	C10	C11	O13	125.555
H12	C11	O13	120.149

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

using model chemistry: B97D3/6-31+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	0.167
2	H	0.167
3	H	0.158
4	H	0.158
5	H	0.160
6	H	0.160
7	C	-0.590
8	C	-0.590
9	H	0.166
10	C	0.213
11	C	0.074
12	H	0.104
13	O	-0.348

	x	y	z	Total
	-0.452	3.019	0.000	3.053
CHELPG
AIM
ESP

	x	y	z
x	7.343	-0.158	0.000
y	-0.158	9.051	0.000
z	0.000	0.000	7.306

<r²>	136.509
(<r²>)^1/2	11.684

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

using model chemistry: B97D3/6-31+G**

States and conformations

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