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	hartrees
Energy at 0K	-232.396409
Energy at 298.15K	-232.404866
Nuclear repulsion energy	175.651153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	2999	22.58
2	A'	3152	2989	49.71
3	A'	3110	2950	5.22
4	A'	3074	2915	17.47
5	A'	2900	2750	114.68
6	A'	1870	1774	185.92
7	A'	1544	1464	17.32
8	A'	1537	1458	8.97
9	A'	1454	1379	2.25
10	A'	1438	1364	3.71
11	A'	1335	1266	0.99
12	A'	1202	1140	0.02
13	A'	1198	1136	8.87
14	A'	943	894	19.63
15	A'	862	817	23.35
16	A'	551	522	6.29
17	A'	356	337	7.12
18	A'	331	314	0.22
19	A'	234	222	0.86
20	A"	3162	2998	15.17
21	A"	3147	2985	3.03
22	A"	3072	2913	22.72
23	A"	1524	1445	1.93
24	A"	1520	1441	1.25
25	A"	1430	1356	4.50
26	A"	1366	1296	0.80
27	A"	1158	1098	0.36
28	A"	1007	955	0.18
29	A"	968	918	0.83
30	A"	947	898	1.58
31	A"	327	310	0.70
32	A"	217	206	0.07
33	A"	67	63	5.16

Atom	x (Å)	y (Å)	z (Å)
H1	-0.224	0.601	2.170
H2	-0.224	0.601	-2.170
H3	-1.695	0.102	-1.318
H4	-1.695	0.102	1.318
H5	-1.178	1.791	1.269
H6	-1.178	1.791	-1.269
C7	-0.819	0.757	-1.265
C8	-0.819	0.757	1.265
H9	0.905	1.100	0.000
C10	0.000	0.484	0.000
C11	0.451	-0.957	0.000
H12	-0.385	-1.695	0.000
O13	1.599	-1.330	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3391	3.8178	1.7718	1.7706	3.7613	3.4891	1.0937	2.4958	2.1843	2.7553	3.1636	3.4290
H2	4.3391		1.7718	3.8178	3.7613	1.7706	1.0937	3.4891	2.4958	2.1843	2.7553	3.1636	3.4290
H3	3.8178	1.7718		2.6356	3.1324	1.7671	1.0959	2.8051	3.0808	2.1807	2.7319	2.5849	3.8252
H4	1.7718	3.8178	2.6356		1.7671	3.1324	2.8051	1.0959	3.0808	2.1807	2.7319	2.5849	3.8252
H5	1.7706	3.7613	3.1324	1.7671		2.5379	2.7600	1.0940	2.5345	2.1692	3.4371	3.7935	4.3652
H6	3.7613	1.7706	1.7671	3.1324	2.5379		1.0940	2.7600	2.5345	2.1692	3.4371	3.7935	4.3652
C7	3.4891	1.0937	1.0959	2.8051	2.7600	1.0940		2.5299	2.1649	1.5313	2.4802	2.7935	3.4348
C8	1.0937	3.4891	2.8051	1.0959	1.0940	2.7600	2.5299		2.1649	1.5313	2.4802	2.7935	3.4348
H9	2.4958	2.4958	3.0808	3.0808	2.5345	2.5345	2.1649	2.1649		1.0946	2.1064	3.0784	2.5268
C10	2.1843	2.1843	2.1807	2.1807	2.1692	2.1692	1.5313	1.5313	1.0946		1.5098	2.2128	2.4174
C11	2.7553	2.7553	2.7319	2.7319	3.4371	3.4371	2.4802	2.4802	2.1064	1.5098		1.1155	1.2063
H12	3.1636	3.1636	2.5849	2.5849	3.7935	3.7935	2.7935	2.7935	3.0784	2.2128	1.1155		2.0170
O13	3.4290	3.4290	3.8252	3.8252	4.3652	4.3652	3.4348	3.4348	2.5268	2.4174	1.2063	2.0170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.039	H1	C8	H5	108.063
H1	C8	C10	111.540	H2	C7	H3	108.039
H2	C7	H6	108.063	H2	C7	C10	111.540
H3	C7	H6	107.602	H3	C7	C10	111.124
H4	C8	H5	107.602	H4	C8	C10	111.124
H5	C8	C10	110.325	H6	C7	C10	110.325
C7	C10	C8	111.390	C7	C10	H9	109.946
C7	C10	C11	109.286	C8	C10	H9	109.946
C8	C10	C11	109.286	H9	C10	C11	106.874
C10	C11	H12	114.051	C10	C11	O13	125.383
H12	C11	O13	120.566

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

using model chemistry: mPW1PW91/6-31G*

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	0.190
2	H	0.190
3	H	0.175
4	H	0.175
5	H	0.185
6	H	0.185
7	C	-0.532
8	C	-0.532
9	H	0.192
10	C	-0.218
11	C	0.265
12	H	0.118
13	O	-0.395

	x	y	z	Total
	-2.397	1.463	0.000	2.809
CHELPG
AIM
ESP

<r²>	134.231
(<r²>)^1/2	11.586

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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