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	hartrees
Energy at 0K	-231.123033
Energy at 298.15K	-231.131608
Nuclear repulsion energy	174.974188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3012	17.66
2	A'	3152	3009	36.80
3	A'	3123	2982	2.31
4	A'	3068	2929	14.36
5	A'	2891	2760	105.19
6	A'	1778	1698	124.71
7	A'	1575	1503	25.16
8	A'	1569	1497	11.53
9	A'	1471	1404	7.23
10	A'	1447	1381	2.93
11	A'	1341	1280	0.53
12	A'	1215	1160	0.98
13	A'	1201	1147	3.43
14	A'	932	889	25.88
15	A'	862	822	29.02
16	A'	546	521	5.75
17	A'	348	332	6.01
18	A'	343	328	0.61
19	A'	243	232	0.85
20	A"	3154	3011	13.06
21	A"	3139	2996	3.13
22	A"	3066	2927	16.57
23	A"	1555	1484	2.39
24	A"	1551	1481	2.91
25	A"	1451	1385	12.31
26	A"	1372	1310	0.49
27	A"	1157	1104	1.79
28	A"	1008	963	0.02
29	A"	996	950	0.50
30	A"	974	930	4.48
31	A"	346	330	0.84
32	A"	228	217	0.15
33	A"	78	74	3.84

Atom	x (Å)	y (Å)	z (Å)
H1	-0.254	0.600	2.172
H2	-0.254	0.600	-2.172
H3	-1.685	0.017	-1.290
H4	-1.685	0.017	1.290
H5	-1.267	1.742	1.260
H6	-1.267	1.742	-1.260
C7	-0.851	0.729	-1.264
C8	-0.851	0.729	1.264
H9	0.876	1.159	0.000
C10	0.000	0.504	0.000
C11	0.484	-0.928	0.000
H12	-0.365	-1.645	0.000
O13	1.651	-1.305	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3432	3.7903	1.7790	1.7774	3.7556	3.4890	1.0943	2.5110	2.1885	2.7561	3.1255	3.4602
H2	4.3432		1.7790	3.7903	3.7556	1.7774	1.0943	3.4890	2.5110	2.1885	2.7561	3.1255	3.4602
H3	3.7903	1.7790		2.5791	3.1062	1.7744	1.0966	2.7785	3.0860	2.1768	2.6947	2.4839	3.8128
H4	1.7790	3.7903	2.5791		1.7744	3.1062	2.7785	1.0966	3.0860	2.1768	2.6947	2.4839	3.8128
H5	1.7774	3.7556	3.1062	1.7744		2.5202	2.7508	1.0946	2.5529	2.1735	3.4322	3.7243	4.4022
H6	3.7556	1.7774	1.7744	3.1062	2.5202		1.0946	2.7508	2.5529	2.1735	3.4322	3.7243	4.4022
C7	3.4890	1.0943	1.0966	2.7785	2.7508	1.0946		2.5271	2.1825	1.5399	2.4748	2.7330	3.4629
C8	1.0943	3.4890	2.7785	1.0966	1.0946	2.7508	2.5271		2.1825	1.5399	2.4748	2.7330	3.4629
H9	2.5110	2.5110	3.0860	3.0860	2.5529	2.5529	2.1825	2.1825		1.0937	2.1234	3.0663	2.5828
C10	2.1885	2.1885	2.1768	2.1768	2.1735	2.1735	1.5399	1.5399	1.0937		1.5116	2.1798	2.4488
C11	2.7561	2.7561	2.6947	2.6947	3.4322	3.4322	2.4748	2.4748	2.1234	1.5116		1.1112	1.2259
H12	3.1255	3.1255	2.4839	2.4839	3.7243	3.7243	2.7330	2.7330	3.0663	2.1798	1.1112		2.0440
O13	3.4602	3.4602	3.8128	3.8128	4.4022	4.4022	3.4629	3.4629	2.5828	2.4488	1.2259	2.0440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.581	H1	C8	H5	108.589
H1	C8	C10	111.236	H2	C7	H3	108.581
H2	C7	H6	108.589	H2	C7	C10	111.236
H3	C7	H6	108.154	H3	C7	C10	110.174
H4	C8	H5	108.154	H4	C8	C10	110.174
H5	C8	C10	110.030	H6	C7	C10	110.030
C7	C10	C8	110.273	C7	C10	H9	110.791
C7	C10	C11	108.390	C8	C10	H9	110.791
C8	C10	C11	108.390	H9	C10	C11	108.116
C10	C11	H12	111.508	C10	C11	O13	126.583
H12	C11	O13	121.909

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

using model chemistry: mPW1PW91/3-21G

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	0.230
2	H	0.230
3	H	0.215
4	H	0.215
5	H	0.228
6	H	0.228
7	C	-0.602
8	C	-0.602
9	H	0.251
10	C	-0.436
11	C	0.309
12	H	0.165
13	O	-0.432

	x	y	z	Total
	-2.392	1.408	0.000	2.776
CHELPG
AIM
ESP

<r²>	135.046
(<r²>)^1/2	11.621

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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