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	hartrees
Energy at 0K	-231.183929
Energy at 298.15K	-231.192462
Nuclear repulsion energy	174.249929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3014	24.38
2	A'	3122	3012	43.34
3	A'	3093	2985	2.39
4	A'	3049	2942	15.42
5	A'	2856	2755	110.93
6	A'	1751	1690	119.01
7	A'	1574	1518	19.49
8	A'	1568	1513	9.48
9	A'	1470	1418	4.12
10	A'	1445	1394	2.58
11	A'	1338	1291	1.02
12	A'	1209	1167	1.21
13	A'	1191	1150	3.31
14	A'	908	877	26.28
15	A'	848	819	25.70
16	A'	538	519	4.87
17	A'	349	337	5.82
18	A'	341	329	0.52
19	A'	238	229	0.73
20	A"	3122	3013	16.39
21	A"	3108	2999	3.17
22	A"	3046	2939	17.96
23	A"	1556	1501	1.93
24	A"	1553	1498	2.08
25	A"	1450	1400	7.39
26	A"	1372	1323	1.04
27	A"	1144	1104	1.62
28	A"	997	962	0.02
29	A"	989	954	1.00
30	A"	961	928	2.49
31	A"	343	331	0.59
32	A"	225	217	0.13
33	A"	77	74	3.54

Atom	x (Å)	y (Å)	z (Å)
H1	-0.249	0.610	2.178
H2	-0.249	0.610	-2.178
H3	-1.691	0.039	-1.305
H4	-1.691	0.039	1.305
H5	-1.253	1.759	1.266
H6	-1.253	1.759	-1.266
C7	-0.849	0.742	-1.272
C8	-0.849	0.742	1.272
H9	0.883	1.148	0.000
C10	0.000	0.501	0.000
C11	0.480	-0.941	0.000
H12	-0.373	-1.656	0.000
O13	1.648	-1.321	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3570	3.8135	1.7797	1.7784	3.7676	3.5050	1.0949	2.5131	2.1954	2.7715	3.1454	3.4748
H2	4.3570		1.7797	3.8135	3.7676	1.7784	1.0949	3.5050	2.5131	2.1954	2.7715	3.1454	3.4748
H3	3.8135	1.7797		2.6109	3.1247	1.7757	1.0970	2.8012	3.0913	2.1856	2.7159	2.5126	3.8344
H4	1.7797	3.8135	2.6109		1.7757	3.1247	2.8012	1.0970	3.0913	2.1856	2.7159	2.5126	3.8344
H5	1.7784	3.7676	3.1247	1.7757		2.5319	2.7644	1.0952	2.5572	2.1811	3.4492	3.7470	4.4171
H6	3.7676	1.7784	1.7757	3.1247	2.5319		1.0952	2.7644	2.5572	2.1811	3.4492	3.7470	4.4171
C7	3.5050	1.0949	1.0970	2.8012	2.7644	1.0952		2.5444	2.1869	1.5484	2.4929	2.7553	3.4799
C8	1.0949	3.5050	2.8012	1.0970	1.0952	2.7644	2.5444		2.1869	1.5484	2.4929	2.7553	3.4799
H9	2.5131	2.5131	3.0913	3.0913	2.5572	2.5572	2.1869	2.1869		1.0942	2.1266	3.0714	2.5848
C10	2.1954	2.1954	2.1856	2.1856	2.1811	2.1811	1.5484	1.5484	1.0942		1.5193	2.1884	2.4569
C11	2.7715	2.7715	2.7159	2.7159	3.4492	3.4492	2.4929	2.4929	2.1266	1.5193		1.1128	1.2286
H12	3.1454	3.1454	2.5126	2.5126	3.7470	3.7470	2.7553	2.7553	3.0714	2.1884	1.1128		2.0482
O13	3.4748	3.4748	3.8344	3.8344	4.4171	4.4171	3.4799	3.4799	2.5848	2.4569	1.2286	2.0482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.570	H1	C8	H5	108.589
H1	C8	C10	111.150	H2	C7	H3	108.570
H2	C7	H6	108.589	H2	C7	C10	111.150
H3	C7	H6	108.197	H3	C7	C10	110.253
H4	C8	H5	108.197	H4	C8	C10	110.253
H5	C8	C10	110.008	H6	C7	C10	110.008
C7	C10	C8	110.500	C7	C10	H9	110.520
C7	C10	C11	108.705	C8	C10	H9	110.520
C8	C10	C11	108.705	H9	C10	C11	107.813
C10	C11	H12	111.566	C10	C11	O13	126.466
H12	C11	O13	121.968

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

using model chemistry: B3LYP/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	ESP
1	H	0.203	0.126
2	H	0.203	0.126
3	H	0.191	0.127
4	H	0.191	0.127
5	H	0.202	0.144
6	H	0.202	0.144
7	C	-0.534	-0.497
8	C	-0.534	-0.497
9	H	0.218	0.011
10	C	-0.370	0.224
11	C	0.307	0.438
12	H	0.141	-0.044
13	O	-0.418	-0.429

	x	y	z	Total
	-2.287	1.380	0.000	2.671
CHELPG
AIM
ESP	-2.305	1.377	0.000	2.685

	x	y	z
x	6.687	-0.602	0.000
y	-0.602	6.179	0.000
z	0.000	0.000	5.618

<r²>	136.262
(<r²>)^1/2	11.673

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

using model chemistry: B3LYP/3-21G

States and conformations

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