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	hartrees
Energy at 0K	-231.068923
Energy at 298.15K	-231.077671
Nuclear repulsion energy	176.736972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	2932	59.43
2	A'	3223	2928	67.70
3	A'	3192	2900	1.52
4	A'	3156	2868	23.75
5	A'	3048	2769	81.68
6	A'	1998	1815	279.67
7	A'	1628	1479	14.48
8	A'	1621	1473	4.54
9	A'	1549	1407	0.57
10	A'	1534	1394	7.81
11	A'	1438	1307	3.83
12	A'	1283	1166	0.20
13	A'	1280	1163	11.98
14	A'	987	897	13.44
15	A'	898	816	16.39
16	A'	581	528	8.63
17	A'	380	345	10.01
18	A'	353	321	0.13
19	A'	251	228	1.02
20	A"	3223	2928	16.94
21	A"	3209	2915	12.18
22	A"	3151	2863	27.93
23	A"	1609	1462	1.81
24	A"	1605	1458	0.63
25	A"	1525	1385	2.35
26	A"	1462	1329	0.98
27	A"	1243	1129	1.07
28	A"	1057	961	0.05
29	A"	1039	944	0.56
30	A"	1001	910	0.60
31	A"	354	321	1.32
32	A"	223	203	0.00
33	A"	75	68	10.19

Atom	x (Å)	y (Å)	z (Å)
H1	0.295	0.553	2.160
H2	0.295	0.553	-2.160
H3	-1.017	1.360	-1.316
H4	-1.017	1.360	1.316
H5	0.597	2.038	1.278
H6	0.597	2.038	-1.278
C7	0.038	1.110	-1.267
C8	0.038	1.110	1.267
H9	1.409	0.039	0.000
C10	0.361	0.312	0.000
C11	-0.429	-0.973	0.000
H12	-1.521	-0.844	0.000
O13	0.038	-2.057	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3196	3.8012	1.7560	1.7532	3.7572	3.4808	1.0836	2.4843	2.1742	2.7418	3.1487	3.3979
H2	4.3196		1.7560	3.8012	3.7572	1.7532	1.0836	3.4808	2.4843	2.1742	2.7418	3.1487	3.3979
H3	3.8012	1.7560		2.6311	3.1294	1.7513	1.0854	2.8005	3.0598	2.1742	2.7422	2.6159	3.8109
H4	1.7560	3.8012	2.6311		1.7513	3.1294	2.8005	1.0854	3.0598	2.1742	2.7422	2.6159	3.8109
H5	1.7532	3.7572	3.1294	1.7513		2.5564	2.7656	1.0831	2.5082	2.1605	3.4284	3.7986	4.3266
H6	3.7572	1.7532	1.7513	3.1294	2.5564		1.0831	2.7656	2.5082	2.1605	3.4284	3.7986	4.3266
C7	3.4808	1.0836	1.0854	2.8005	2.7656	1.0831		2.5330	2.1522	1.5314	2.4826	2.8029	3.4116
C8	1.0836	3.4808	2.8005	1.0854	1.0831	2.7656	2.5330		2.1522	1.5314	2.4826	2.8029	3.4116
H9	2.4843	2.4843	3.0598	3.0598	2.5082	2.5082	2.1522	2.1522		1.0830	2.0979	3.0603	2.5044
C10	2.1742	2.1742	2.1742	2.1742	2.1605	2.1605	1.5314	1.5314	1.0830		1.5089	2.2093	2.3917
C11	2.7418	2.7418	2.7422	2.7422	3.4284	3.4284	2.4826	2.4826	2.0979	1.5089		1.1000	1.1807
H12	3.1487	3.1487	2.6159	2.6159	3.7986	3.7986	2.8029	2.8029	3.0603	2.2093	1.1000		1.9759
O13	3.3979	3.3979	3.8109	3.8109	4.3266	4.3266	3.4116	3.4116	2.5044	2.3917	1.1807	1.9759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.112	H1	C8	H5	108.029
H1	C8	C10	111.344	H2	C7	H3	108.112
H2	C7	H6	108.029	H2	C7	C10	111.344
H3	C7	H6	107.720	H3	C7	C10	111.232
H4	C8	H5	107.720	H4	C8	C10	111.232
H5	C8	C10	110.267	H6	C7	C10	110.267
C7	C10	C8	111.590	C7	C10	H9	109.620
C7	C10	C11	109.485	C8	C10	H9	109.620
C8	C10	C11	109.485	H9	C10	C11	106.928
C10	C11	H12	114.840	C10	C11	O13	125.118
H12	C11	O13	120.041

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.137
2	H	0.137
3	H	0.144
4	H	0.144
5	H	0.131
6	H	0.131
7	C	-0.416
8	C	-0.416
9	H	0.104
10	C	-0.250
11	C	0.818
12	H	0.117
13	O	-0.781

	x	y	z	Total
	-0.662	3.158	0.000	3.227
CHELPG
AIM
ESP

	x	y	z
x	6.781	-0.163	0.000
y	-0.163	8.157	0.000
z	0.000	0.000	7.030

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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