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	hartrees
Energy at 0K	-232.477286
Energy at 298.15K	-232.485721
Nuclear repulsion energy	175.226626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3004	23.87
2	A'	3104	2995	50.88
3	A'	3061	2954	6.37
4	A'	3033	2927	15.71
5	A'	2828	2729	108.89
6	A'	1838	1774	177.24
7	A'	1511	1458	11.63
8	A'	1504	1451	6.17
9	A'	1432	1382	1.21
10	A'	1413	1364	3.29
11	A'	1314	1268	1.59
12	A'	1184	1142	2.70
13	A'	1177	1136	7.33
14	A'	916	884	17.88
15	A'	844	814	20.74
16	A'	543	524	5.17
17	A'	354	341	6.71
18	A'	329	318	0.19
19	A'	229	221	0.75
20	A"	3112	3003	15.68
21	A"	3098	2989	2.98
22	A"	3031	2925	21.77
23	A"	1491	1439	1.24
24	A"	1488	1436	0.59
25	A"	1399	1350	1.51
26	A"	1345	1298	2.11
27	A"	1138	1098	0.42
28	A"	987	952	0.02
29	A"	958	925	0.55
30	A"	933	900	0.94
31	A"	328	316	0.58
32	A"	211	204	0.05
33	A"	71	68	4.72

Atom	x (Å)	y (Å)	z (Å)
H1	-0.224	0.610	2.175
H2	-0.224	0.610	-2.175
H3	-1.693	0.096	-1.328
H4	-1.693	0.096	1.328
H5	-1.189	1.790	1.272
H6	-1.189	1.790	-1.272
C7	-0.822	0.759	-1.271
C8	-0.822	0.759	1.271
H9	0.903	1.105	0.000
C10	0.000	0.485	0.000
C11	0.457	-0.960	0.000
H12	-0.385	-1.695	0.000
O13	1.602	-1.333	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3500	3.8337	1.7721	1.7718	3.7689	3.5009	1.0940	2.4988	2.1900	2.7678	3.1736	3.4407
H2	4.3500		1.7721	3.8337	3.7689	1.7718	1.0940	3.5009	2.4988	2.1900	2.7678	3.1736	3.4407
H3	3.8337	1.7721		2.6568	3.1438	1.7680	1.0962	2.8207	3.0856	2.1869	2.7396	2.5854	3.8291
H4	1.7721	3.8337	2.6568		1.7680	3.1438	2.8207	1.0962	3.0856	2.1869	2.7396	2.5854	3.8291
H5	1.7718	3.7689	3.1438	1.7680		2.5437	2.7685	1.0943	2.5421	2.1757	3.4484	3.7960	4.3770
H6	3.7689	1.7718	1.7680	3.1438	2.5437		1.0943	2.7685	2.5421	2.1757	3.4484	3.7960	4.3770
C7	3.5009	1.0940	1.0962	2.8207	2.7685	1.0943		2.5424	2.1702	1.5383	2.4917	2.7983	3.4447
C8	1.0940	3.5009	2.8207	1.0962	1.0943	2.7685	2.5424		2.1702	1.5383	2.4917	2.7983	3.4447
H9	2.4988	2.4988	3.0856	3.0856	2.5421	2.5421	2.1702	2.1702		1.0949	2.1126	3.0822	2.5362
C10	2.1900	2.1900	2.1869	2.1869	2.1757	2.1757	1.5383	1.5383	1.0949		1.5161	2.2143	2.4231
C11	2.7678	2.7678	2.7396	2.7396	3.4484	3.4484	2.4917	2.4917	2.1126	1.5161		1.1183	1.2033
H12	3.1736	3.1736	2.5854	2.5854	3.7960	3.7960	2.7983	2.7983	3.0822	2.2143	1.1183		2.0195
O13	3.4407	3.4407	3.8291	3.8291	4.3770	4.3770	3.4447	3.4447	2.5362	2.4231	1.2033	2.0195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.011	H1	C8	H5	108.131
H1	C8	C10	111.488	H2	C7	H3	108.011
H2	C7	H6	108.131	H2	C7	C10	111.488
H3	C7	H6	107.628	H3	C7	C10	111.109
H4	C8	H5	107.628	H4	C8	C10	111.109
H5	C8	C10	110.332	H6	C7	C10	110.332
C7	C10	C8	111.453	C7	C10	H9	109.863
C7	C10	C11	109.323	C8	C10	H9	109.863
C8	C10	C11	109.323	H9	C10	C11	106.906
C10	C11	H12	113.536	C10	C11	O13	125.614
H12	C11	O13	120.850

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.130
2	H	0.130
3	H	0.121
4	H	0.121
5	H	0.125
6	H	0.125
7	C	-0.398
8	C	-0.398
9	H	0.097
10	C	-0.041
11	C	0.171
12	H	0.065
13	O	-0.247

	x	y	z	Total
	-2.284	1.425	0.000	2.692
CHELPG
AIM
ESP

	x	y	z
x	7.265	-0.631	0.000
y	-0.631	6.970	0.000
z	0.000	0.000	6.473

<r²>	134.993
(<r²>)^1/2	11.619

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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