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	hartrees
Energy at 0K	-232.263122
Energy at 298.15K	-232.255671
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3001	27.08
2	A'	3116	2993	58.75
3	A'	3076	2953	6.13
4	A'	3048	2927	18.04
5	A'	2864	2750	117.78
6	A'	1836	1763	176.66
7	A'	1540	1479	13.52
8	A'	1534	1473	7.23
9	A'	1452	1395	1.06
10	A'	1434	1377	3.44
11	A'	1331	1278	1.76
12	A'	1195	1148	1.49
13	A'	1189	1141	7.46
14	A'	923	887	20.30
15	A'	851	817	21.07
16	A'	544	523	5.59
17	A'	358	344	7.05
18	A'	331	318	0.20
19	A'	232	223	0.75
20	A"	3124	3000	18.75
21	A"	3110	2986	2.99
22	A"	3045	2924	23.42
23	A"	1522	1461	1.54
24	A"	1519	1458	0.90
25	A"	1428	1371	2.10
26	A"	1363	1309	1.83
27	A"	1143	1097	0.36
28	A"	990	951	0.05
29	A"	964	926	0.80
30	A"	944	906	0.98
31	A"	328	315	0.53
32	A"	216	207	0.07
33	A"	66	63	4.97

Atom	x (Å)	y (Å)	z (Å)
H1	-0.222	0.610	2.177
H2	-0.222	0.610	-2.177
H3	-1.700	0.112	-1.330
H4	-1.700	0.112	1.330
H5	-1.175	1.802	1.274
H6	-1.175	1.802	-1.274
C7	-0.820	0.765	-1.273
C8	-0.820	0.765	1.273
H9	0.908	1.097	0.000
C10	0.000	0.483	0.000
C11	0.451	-0.965	0.000
H12	-0.389	-1.703	0.000
O13	1.601	-1.341	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3547	3.8383	1.7742	1.7733	3.7739	3.5047	1.0954	2.5012	2.1923	2.7701	3.1808	3.4456
H2	4.3547		1.7742	3.8383	3.7739	1.7733	1.0954	3.5047	2.5012	2.1923	2.7701	3.1808	3.4456
H3	3.8383	1.7742		2.6604	3.1485	1.7701	1.0974	2.8240	3.0886	2.1900	2.7481	2.6043	3.8439
H4	1.7742	3.8383	2.6604		1.7701	3.1485	2.8240	1.0974	3.0886	2.1900	2.7481	2.6043	3.8439
H5	1.7733	3.7739	3.1485	1.7701		2.5485	2.7724	1.0956	2.5415	2.1777	3.4528	3.8112	4.3829
H6	3.7739	1.7733	1.7701	3.1485	2.5485		1.0956	2.7724	2.5415	2.1777	3.4528	3.8112	4.3829
C7	3.5047	1.0954	1.0974	2.8240	2.7724	1.0956		2.5450	2.1713	1.5397	2.4954	2.8103	3.4522
C8	1.0954	3.5047	2.8240	1.0974	1.0956	2.7724	2.5450		2.1713	1.5397	2.4954	2.8103	3.4522
H9	2.5012	2.5012	3.0886	3.0886	2.5415	2.5415	2.1713	2.1713		1.0961	2.1127	3.0861	2.5354
C10	2.1923	2.1923	2.1900	2.1900	2.1777	2.1777	1.5397	1.5397	1.0961		1.5170	2.2208	2.4276
C11	2.7701	2.7701	2.7481	2.7481	3.4528	3.4528	2.4954	2.4954	2.1127	1.5170		1.1175	1.2105
H12	3.1808	3.1808	2.6043	2.6043	3.8112	3.8112	2.8103	2.8103	3.0861	2.2208	1.1175		2.0224
O13	3.4456	3.4456	3.8439	3.8439	4.3829	4.3829	3.4522	3.4522	2.5354	2.4276	1.2105	2.0224

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.026	H1	C8	H5	108.058
H1	C8	C10	111.491	H2	C7	H3	108.026
H2	C7	H6	108.058	H2	C7	C10	111.491
H3	C7	H6	107.646	H3	C7	C10	111.152
H4	C8	H5	107.646	H4	C8	C10	111.152
H5	C8	C10	110.323	H6	C7	C10	110.323
C7	C10	C8	111.474	C7	C10	H9	109.800
C7	C10	C11	109.426	C8	C10	H9	109.800
C8	C10	C11	109.426	H9	C10	C11	106.799
C10	C11	H12	114.050	C10	C11	O13	125.388
H12	C11	O13	120.562

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

using model chemistry: G3B3

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	CHELPG	AIM	ESP
1	H	0.162	0.059	0.020	0.097
2	H	0.162	0.059	0.020	0.097
3	H	0.149	0.051	0.010	0.090
4	H	0.149	0.051	0.010	0.090
5	H	0.157	0.071	0.020	0.109
6	H	0.157	0.071	0.020	0.109
7	C	-0.460	-0.255	-0.033	-0.393
8	C	-0.460	-0.255	-0.033	-0.393
9	H	0.154	-0.037	0.029	-0.020
10	C	-0.140	0.262	0.039	0.289
11	C	0.263	0.403	1.029	0.384
12	H	0.092	-0.037	0.015	-0.024
13	O	-0.386	-0.444	-1.148	-0.436

	x	y	Total
	-2.350	1.454	2.764
CHELPG	-2.388	1.461	2.800
AIM	1.704	-0.597	1.805
ESP	-2.385	1.458	2.795

<r²>	135.486
(<r²>)^1/2	11.640

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

using model chemistry: G3B3

States and conformations

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