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	hartrees
Energy at 0K	-232.171230
Energy at 298.15K	-232.179524
Nuclear repulsion energy	174.590145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3030	17.60
2	A'	3050	3019	40.97
3	A'	3003	2972	7.12
4	A'	2972	2942	15.35
5	A'	2727	2699	121.31
6	A'	1782	1763	168.95
7	A'	1461	1446	12.50
8	A'	1453	1438	8.09
9	A'	1379	1365	1.16
10	A'	1358	1344	3.11
11	A'	1260	1247	0.87
12	A'	1143	1132	2.84
13	A'	1137	1125	6.48
14	A'	897	888	18.85
15	A'	823	814	24.27
16	A'	529	523	4.49
17	A'	336	332	5.42
18	A'	319	315	0.27
19	A'	224	222	0.81
20	A"	3061	3030	14.62
21	A"	3046	3015	1.62
22	A"	2970	2940	20.73
23	A"	1438	1423	1.19
24	A"	1436	1421	0.82
25	A"	1341	1327	2.32
26	A"	1295	1281	1.87
27	A"	1102	1091	0.33
28	A"	967	957	0.16
29	A"	922	912	0.39
30	A"	900	891	1.49
31	A"	315	312	0.48
32	A"	205	203	0.09
33	A"	69	68	3.44

Atom	x (Å)	y (Å)	z (Å)
H1	0.323	0.572	2.183
H2	0.323	0.572	-2.183
H3	-1.046	1.333	-1.327
H4	-1.046	1.333	1.327
H5	0.567	2.086	1.269
H6	0.567	2.086	-1.269
C7	0.036	1.120	-1.271
C8	0.036	1.120	1.271
H9	1.441	0.040	0.000
C10	0.374	0.320	0.000
C11	-0.425	-0.972	0.000
H12	-1.543	-0.800	0.000
O13	0.036	-2.094	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3662	3.8438	1.7845	1.7849	3.7771	3.5094	1.1015	2.5100	2.1982	2.7766	3.1824	3.4577
H2	4.3662		1.7845	3.8438	3.7771	1.7849	1.1015	3.5094	2.5100	2.1982	2.7766	3.1824	3.4577
H3	3.8438	1.7845		2.6546	3.1474	1.7803	1.1039	2.8230	3.1015	2.1920	2.7316	2.5612	3.8312
H4	1.7845	3.8438	2.6546		1.7803	3.1474	2.8230	1.1039	3.1015	2.1920	2.7316	2.5612	3.8312
H5	1.7849	3.7771	3.1474	1.7803		2.5379	2.7691	1.1020	2.5610	2.1826	3.4559	3.7928	4.4000
H6	3.7771	1.7849	1.7803	3.1474	2.5379		1.1020	2.7691	2.5610	2.1826	3.4559	3.7928	4.4000
C7	3.5094	1.1015	1.1039	2.8230	2.7691	1.1020		2.5429	2.1811	1.5397	2.4910	2.7917	3.4561
C8	1.1015	3.5094	2.8230	1.1039	1.1020	2.7691	2.5429		2.1811	1.5397	2.4910	2.7917	3.4561
H9	2.5100	2.5100	3.1015	3.1015	2.5610	2.5610	2.1811	2.1811		1.1031	2.1233	3.0999	2.5552
C10	2.1982	2.1982	2.1920	2.1920	2.1826	2.1826	1.5397	1.5397	1.1031		1.5196	2.2202	2.4377
C11	2.7766	2.7766	2.7316	2.7316	3.4559	3.4559	2.4910	2.4910	2.1233	1.5196		1.1304	1.2130
H12	3.1824	3.1824	2.5612	2.5612	3.7928	3.7928	2.7917	2.7917	3.0999	2.2202	1.1304		2.0410
O13	3.4577	3.4577	3.8312	3.8312	4.4000	4.4000	3.4561	3.4561	2.5552	2.4377	1.2130	2.0410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.021	H1	C8	H5	108.195
H1	C8	C10	111.591	H2	C7	H3	108.021
H2	C7	H6	108.195	H2	C7	C10	111.591
H3	C7	H6	107.613	H3	C7	C10	110.953
H4	C8	H5	107.613	H4	C8	C10	110.953
H5	C8	C10	110.327	H6	C7	C10	110.327
C7	C10	C8	111.338	C7	C10	H9	110.149
C7	C10	C11	109.025	C8	C10	H9	110.149
C8	C10	C11	109.025	H9	C10	C11	107.044
C10	C11	H12	112.996	C10	C11	O13	125.903
H12	C11	O13	121.101

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

using model chemistry: PBEPBE/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	0.141
2	H	0.141
3	H	0.132
4	H	0.132
5	H	0.136
6	H	0.136
7	C	-0.428
8	C	-0.428
9	H	0.107
10	C	-0.063
11	C	0.149
12	H	0.065
13	O	-0.223

	x	y	z	Total
	-0.325	2.577	0.000	2.598
CHELPG
AIM
ESP

	x	y	z
x	6.676	-0.021	0.000
y	-0.021	8.088	0.000
z	0.000	0.000	6.695

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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