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	hartrees
Energy at 0K	-232.391578
Energy at 298.15K	-232.399982
Nuclear repulsion energy	176.139756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3002	29.92
2	A'	3123	2994	65.10
3	A'	3086	2958	4.76
4	A'	3048	2922	21.25
5	A'	2853	2735	130.02
6	A'	1849	1773	211.98
7	A'	1524	1461	20.62
8	A'	1516	1453	10.27
9	A'	1430	1371	2.35
10	A'	1417	1358	5.14
11	A'	1315	1261	0.76
12	A'	1186	1136	2.36
13	A'	1183	1134	7.16
14	A'	933	894	17.66
15	A'	850	815	24.28
16	A'	546	523	6.50
17	A'	342	328	6.90
18	A'	325	312	0.17
19	A'	229	220	1.04
20	A"	3131	3002	19.44
21	A"	3117	2988	3.92
22	A"	3046	2920	26.72
23	A"	1502	1440	2.28
24	A"	1498	1436	1.53
25	A"	1404	1346	5.75
26	A"	1347	1291	0.61
27	A"	1145	1098	0.53
28	A"	997	956	0.31
29	A"	955	916	0.47
30	A"	931	892	1.57
31	A"	320	307	0.56
32	A"	208	199	0.07
33	A"	67	64	5.27

Atom	x (Å)	y (Å)	z (Å)
H1	0.306	0.564	2.166
H2	0.306	0.564	-2.166
H3	-1.030	1.344	-1.312
H4	-1.030	1.344	1.312
H5	0.580	2.058	1.267
H6	0.580	2.058	-1.267
C7	0.037	1.111	-1.261
C8	0.037	1.111	1.261
H9	1.423	0.034	0.000
C10	0.368	0.316	0.000
C11	-0.425	-0.966	0.000
H12	-1.531	-0.817	0.000
O13	0.037	-2.073	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3315	3.8060	1.7668	1.7647	3.7540	3.4801	1.0911	2.4942	2.1809	2.7507	3.1582	3.4233
H2	4.3315		1.7668	3.8060	3.7540	1.7647	1.0911	3.4801	2.4942	2.1809	2.7507	3.1582	3.4233
H3	3.8060	1.7668		2.6235	3.1229	1.7615	1.0934	2.7947	3.0751	2.1755	2.7247	2.5779	3.8131
H4	1.7668	3.8060	2.6235		1.7615	3.1229	2.7947	1.0934	3.0751	2.1755	2.7247	2.5779	3.8131
H5	1.7647	3.7540	3.1229	1.7615		2.5345	2.7535	1.0915	2.5331	2.1652	3.4296	3.7858	4.3554
H6	3.7540	1.7647	1.7615	3.1229	2.5345		1.0915	2.7535	2.5331	2.1652	3.4296	3.7858	4.3554
C7	3.4801	1.0911	1.0934	2.7947	2.7535	1.0915		2.5213	2.1614	1.5270	2.4735	2.7873	3.4250
C8	1.0911	3.4801	2.7947	1.0934	1.0915	2.7535	2.5213		2.1614	1.5270	2.4735	2.7873	3.4250
H9	2.4942	2.4942	3.0751	3.0751	2.5331	2.5331	2.1614	2.1614		1.0924	2.1015	3.0746	2.5219
C10	2.1809	2.1809	2.1755	2.1755	2.1652	2.1652	1.5270	1.5270	1.0924		1.5071	2.2113	2.4115
C11	2.7507	2.7507	2.7247	2.7247	3.4296	3.4296	2.4735	2.4735	2.1015	1.5071		1.1159	1.2000
H12	3.1582	3.1582	2.5779	2.5779	3.7858	3.7858	2.7873	2.7873	3.0746	2.2113	1.1159		2.0093
O13	3.4233	3.4233	3.8131	3.8131	4.3554	4.3554	3.4250	3.4250	2.5219	2.4115	1.2000	2.0093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	107.955	H1	C8	H5	107.912
H1	C8	C10	111.734	H2	C7	H3	107.955
H2	C7	H6	107.912	H2	C7	C10	111.734
H3	C7	H6	107.455	H3	C7	C10	111.160
H4	C8	H5	107.455	H4	C8	C10	111.160
H5	C8	C10	110.457	H6	C7	C10	110.457
C7	C10	C8	111.291	C7	C10	H9	110.100
C7	C10	C11	109.219	C8	C10	H9	110.100
C8	C10	C11	109.219	H9	C10	C11	106.797
C10	C11	H12	114.101	C10	C11	O13	125.579
H12	C11	O13	120.320

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

using model chemistry: B1B95/6-311G*

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	0.237
2	H	0.237
3	H	0.220
4	H	0.220
5	H	0.231
6	H	0.231
7	C	-0.647
8	C	-0.647
9	H	0.236
10	C	-0.344
11	C	0.159
12	H	0.146
13	O	-0.279

	x	y	z	Total
	-0.436	2.714	0.000	2.749
CHELPG
AIM
ESP

	x	y	z
x	6.694	-0.139	0.000
y	-0.139	7.883	0.000
z	0.000	0.000	6.590

<r²>	133.870
(<r²>)^1/2	11.570

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

using model chemistry: B1B95/6-311G*

States and conformations

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