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	hartrees
Energy at 0K	-231.017094
Energy at 298.15K	-231.025842
Nuclear repulsion energy	176.099254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	2955	57.65
2	A'	3242	2952	75.10
3	A'	3212	2925	2.07
4	A'	3166	2883	25.59
5	A'	3071	2796	80.76
6	A'	1982	1804	273.04
7	A'	1609	1465	14.15
8	A'	1600	1457	3.85
9	A'	1531	1394	0.50
10	A'	1518	1382	8.44
11	A'	1425	1297	3.51
12	A'	1278	1163	3.18
13	A'	1271	1157	8.72
14	A'	991	902	11.74
15	A'	896	816	15.96
16	A'	580	528	9.15
17	A'	381	347	10.37
18	A'	356	324	0.18
19	A'	252	230	1.06
20	A"	3242	2952	18.84
21	A"	3227	2939	11.15
22	A"	3161	2878	29.72
23	A"	1588	1446	1.42
24	A"	1583	1442	0.76
25	A"	1510	1375	2.87
26	A"	1450	1320	0.79
27	A"	1239	1128	1.14
28	A"	1059	964	0.01
29	A"	1031	939	0.57
30	A"	991	903	0.59
31	A"	357	325	1.36
32	A"	221	201	0.00
33	A"	72	65	10.32

Atom	x (Å)	y (Å)	z (Å)
H1	-0.219	0.584	2.167
H2	-0.219	0.584	-2.167
H3	-1.703	0.132	-1.319
H4	-1.703	0.132	1.319
H5	-1.139	1.802	1.282
H6	-1.139	1.802	-1.282
C7	-0.812	0.762	-1.270
C8	-0.812	0.762	1.270
H9	0.902	1.088	0.000
C10	0.000	0.477	0.000
C11	0.448	-0.966	0.000
H12	-0.368	-1.712	0.000
O13	1.581	-1.329	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3342	3.8155	1.7675	1.7642	3.7719	3.4920	1.0903	2.4917	2.1808	2.7468	3.1605	3.4050
H2	4.3342		1.7675	3.8155	3.7719	1.7642	1.0903	3.4920	2.4917	2.1808	2.7468	3.1605	3.4050
H3	3.8155	1.7675		2.6380	3.1420	1.7627	1.0921	2.8091	3.0725	2.1816	2.7525	2.6316	3.8285
H4	1.7675	3.8155	2.6380		1.7627	3.1420	2.8091	1.0921	3.0725	2.1816	2.7525	2.6316	3.8285
H5	1.7642	3.7719	3.1420	1.7627		2.5644	2.7748	1.0899	2.5142	2.1670	3.4390	3.8193	4.3406
H6	3.7719	1.7642	1.7627	3.1420	2.5644		1.0899	2.7748	2.5142	2.1670	3.4390	3.8193	4.3406
C7	3.4920	1.0903	1.0921	2.8091	2.7748	1.0899		2.5392	2.1581	1.5339	2.4877	2.8163	3.4219
C8	1.0903	3.4920	2.8091	1.0921	1.0899	2.7748	2.5392		2.1581	1.5339	2.4877	2.8163	3.4219
H9	2.4917	2.4917	3.0725	3.0725	2.5142	2.5142	2.1581	2.1581		1.0893	2.1034	3.0742	2.5097
C10	2.1808	2.1808	2.1816	2.1816	2.1670	2.1670	1.5339	1.5339	1.0893		1.5116	2.2200	2.4000
C11	2.7468	2.7468	2.7525	2.7525	3.4390	3.4390	2.4877	2.4877	2.1034	1.5116		1.1056	1.1887
H12	3.1605	3.1605	2.6316	2.6316	3.8193	3.8193	2.8163	2.8163	3.0742	2.2200	1.1056		1.9856
O13	3.4050	3.4050	3.8285	3.8285	4.3406	4.3406	3.4219	3.4219	2.5097	2.4000	1.1887	1.9856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.172	H1	C8	H5	108.031
H1	C8	C10	111.286	H2	C7	H3	108.172
H2	C7	H6	108.031	H2	C7	C10	111.286
H3	C7	H6	107.765	H3	C7	C10	111.243
H4	C8	H5	107.765	H4	C8	C10	111.243
H5	C8	C10	110.212	H6	C7	C10	110.212
C7	C10	C8	111.726	C7	C10	H9	109.548
C7	C10	C11	109.540	C8	C10	H9	109.548
C8	C10	C11	109.540	H9	C10	C11	106.813
C10	C11	H12	115.165	C10	C11	O13	125.014
H12	C11	O13	119.821

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.082
2	H	-0.082
3	H	-0.043
4	H	-0.043
5	H	-0.074
6	H	-0.074
7	C	0.692
8	C	0.692
9	H	-0.201
10	C	-1.007
11	C	0.987
12	H	-0.082
13	O	-0.681

	x	y	z	Total
	-2.835	1.590	0.000	3.250
CHELPG
AIM
ESP

<r²>	134.657
(<r²>)^1/2	11.604

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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