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	hartrees
Energy at 0K	-232.407016
Energy at 298.15K	-232.415369
HF Energy	-232.407016
Nuclear repulsion energy	175.135853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3010	26.95
2	A'	3048	3001	60.38
3	A'	3010	2964	5.11
4	A'	2978	2932	21.52
5	A'	2754	2712	127.24
6	A'	1749	1722	225.07
7	A'	1483	1460	13.20
8	A'	1474	1452	7.80
9	A'	1396	1374	0.46
10	A'	1377	1356	2.47
11	A'	1288	1268	1.23
12	A'	1158	1140	3.71
13	A'	1152	1135	5.91
14	A'	891	877	23.11
15	A'	828	815	20.83
16	A'	534	526	4.00
17	A'	348	343	6.63
18	A'	328	323	0.19
19	A'	224	221	0.78
20	A"	3056	3009	20.42
21	A"	3041	2995	2.89
22	A"	2975	2930	27.43
23	A"	1461	1439	1.29
24	A"	1459	1437	1.10
25	A"	1367	1346	2.03
26	A"	1314	1294	1.41
27	A"	1102	1086	1.38
28	A"	961	947	0.11
29	A"	936	922	0.14
30	A"	914	900	1.37
31	A"	326	321	0.82
32	A"	201	198	0.04
33	A"	60	59	5.40

Atom	x (Å)	y (Å)	z (Å)
H1	0.310	0.566	2.174
H2	0.310	0.566	-2.174
H3	-1.035	1.345	-1.319
H4	-1.035	1.345	1.319
H5	0.579	2.068	1.270
H6	0.579	2.068	-1.270
C7	0.036	1.118	-1.270
C8	0.036	1.118	1.270
H9	1.432	0.046	0.000
C10	0.371	0.318	0.000
C11	-0.426	-0.969	0.000
H12	-1.536	-0.814	0.000
O13	0.036	-2.088	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3480	3.8232	1.7748	1.7742	3.7674	3.4990	1.0941	2.5008	2.1889	2.7611	3.1682	3.4411
H2	4.3480		1.7748	3.8232	3.7674	1.7742	1.0941	3.4990	2.5008	2.1889	2.7611	3.1682	3.4411
H3	3.8232	1.7748		2.6373	3.1356	1.7698	1.0963	2.8110	3.0842	2.1842	2.7319	2.5782	3.8299
H4	1.7748	3.8232	2.6373		1.7698	3.1356	2.8110	1.0963	3.0842	2.1842	2.7319	2.5782	3.8299
H5	1.7742	3.7674	3.1356	1.7698		2.5403	2.7662	1.0946	2.5361	2.1725	3.4422	3.7937	4.3797
H6	3.7674	1.7742	1.7698	3.1356	2.5403		1.0946	2.7662	2.5361	2.1725	3.4422	3.7937	4.3797
C7	3.4990	1.0941	1.0963	2.8110	2.7662	1.0946		2.5405	2.1704	1.5379	2.4864	2.7957	3.4481
C8	1.0941	3.4990	2.8110	1.0963	1.0946	2.7662	2.5405		2.1704	1.5379	2.4864	2.7957	3.4481
H9	2.5008	2.5008	3.0842	3.0842	2.5361	2.5361	2.1704	2.1704		1.0950	2.1167	3.0896	2.5494
C10	2.1889	2.1889	2.1842	2.1842	2.1725	2.1725	1.5379	1.5379	1.0950		1.5140	2.2177	2.4291
C11	2.7611	2.7611	2.7319	2.7319	3.4422	3.4422	2.4864	2.4864	2.1167	1.5140		1.1210	1.2103
H12	3.1682	3.1682	2.5782	2.5782	3.7937	3.7937	2.7957	2.7957	3.0896	2.2177	1.1210		2.0237
O13	3.4411	3.4411	3.8299	3.8299	4.3797	4.3797	3.4481	3.4481	2.5494	2.4291	1.2103	2.0237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.236	H1	C8	H5	108.309
H1	C8	C10	111.415	H2	C7	H3	108.236
H2	C7	H6	108.309	H2	C7	C10	111.415
H3	C7	H6	107.765	H3	C7	C10	110.909
H4	C8	H5	107.765	H4	C8	C10	110.909
H5	C8	C10	110.088	H6	C7	C10	110.088
C7	C10	C8	111.366	C7	C10	H9	109.898
C7	C10	C11	109.114	C8	C10	H9	109.898
C8	C10	C11	109.114	H9	C10	C11	107.357
C10	C11	H12	113.791	C10	C11	O13	125.797
H12	C11	O13	120.412

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.118
2	H	0.118
3	H	0.148
4	H	0.148
5	H	0.126
6	H	0.126
7	C	-0.638
8	C	-0.638
9	H	0.036
10	C	0.797
11	C	0.116
12	H	0.287
13	O	-0.747

	x	y	z	Total
	-0.402	2.899	0.000	2.926
CHELPG
AIM
ESP

	x	y	z
x	7.856	-0.117	0.000
y	-0.117	9.509	0.000
z	0.000	0.000	8.010

<r²>	135.526
(<r²>)^1/2	11.642

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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