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	hartrees
Energy at 0K	-230.915110
Energy at 298.15K	-230.923859
Nuclear repulsion energy	175.186156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	2964	95.22
2	A'	3290	2961	89.77
3	A'	3261	2934	3.09
4	A'	3203	2883	82.77
5	A'	3193	2874	26.61
6	A'	1886	1697	221.00
7	A'	1657	1491	24.24
8	A'	1652	1487	6.14
9	A'	1578	1420	3.08
10	A'	1542	1388	10.87
11	A'	1471	1324	5.40
12	A'	1316	1184	2.34
13	A'	1305	1174	3.88
14	A'	1013	912	13.98
15	A'	910	819	18.48
16	A'	578	520	10.55
17	A'	381	343	13.02
18	A'	359	323	0.63
19	A'	249	224	1.06
20	A"	3288	2959	23.20
21	A"	3275	2947	13.98
22	A"	3194	2874	47.77
23	A"	1642	1478	3.48
24	A"	1638	1474	2.11
25	A"	1559	1403	7.26
26	A"	1482	1334	0.17
27	A"	1251	1125	3.29
28	A"	1069	962	0.09
29	A"	1062	956	0.58
30	A"	1031	928	1.59
31	A"	358	322	2.28
32	A"	221	199	0.02
33	A"	79	71	13.50

Atom	x (Å)	y (Å)	z (Å)
H1	-0.239	0.585	2.169
H2	-0.239	0.585	-2.169
H3	-1.709	0.137	-1.316
H4	-1.709	0.137	1.316
H5	-1.147	1.797	1.286
H6	-1.147	1.797	-1.286
C7	-0.823	0.763	-1.274
C8	-0.823	0.763	1.274
H9	0.889	1.095	0.000
C10	0.000	0.479	0.000
C11	0.445	-0.964	0.000
H12	-0.358	-1.702	0.000
O13	1.607	-1.335	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3389	3.8095	1.7580	1.7537	3.7733	3.4971	1.0840	2.4979	2.1851	2.7519	3.1541	3.4352
H2	4.3389		1.7580	3.8095	3.7733	1.7537	1.0840	3.4971	2.4979	2.1851	2.7519	3.1541	3.4352
H3	3.8095	1.7580		2.6325	3.1376	1.7528	1.0860	2.8083	3.0662	2.1841	2.7543	2.6340	3.8599
H4	1.7580	3.8095	2.6325		1.7528	3.1376	2.8083	1.0860	3.0662	2.1841	2.7543	2.6340	3.8599
H5	1.7537	3.7733	3.1376	1.7528		2.5727	2.7801	1.0837	2.5088	2.1697	3.4373	3.8104	4.3651
H6	3.7733	1.7537	1.7528	3.1376	2.5727		1.0837	2.7801	2.5088	2.1697	3.4373	3.8104	4.3651
C7	3.4971	1.0840	1.0860	2.8083	2.7801	1.0837		2.5478	2.1596	1.5428	2.4928	2.8132	3.4543
C8	1.0840	3.4971	2.8083	1.0860	1.0837	2.7801	2.5478		2.1596	1.5428	2.4928	2.8132	3.4543
H9	2.4979	2.4979	3.0662	3.0662	2.5088	2.5088	2.1596	2.1596		1.0819	2.1069	3.0628	2.5346
C10	2.1851	2.1851	2.1841	2.1841	2.1697	2.1697	1.5428	1.5428	1.0819		1.5104	2.2101	2.4241
C11	2.7519	2.7519	2.7543	2.7543	3.4373	3.4373	2.4928	2.4928	2.1069	1.5104		1.0907	1.2200
H12	3.1541	3.1541	2.6340	2.6340	3.8104	3.8104	2.8132	2.8132	3.0628	2.2101	1.0907		1.9996
O13	3.4352	3.4352	3.8599	3.8599	4.3651	4.3651	3.4543	3.4543	2.5346	2.4241	1.2200	1.9996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.218	H1	C8	H5	107.999
H1	C8	C10	111.376	H2	C7	H3	108.218
H2	C7	H6	107.999	H2	C7	C10	111.376
H3	C7	H6	107.772	H3	C7	C10	111.176
H4	C8	H5	107.772	H4	C8	C10	111.176
H5	C8	C10	110.167	H6	C7	C10	110.167
C7	C10	C8	111.319	C7	C10	H9	109.474
C7	C10	C11	109.458	C8	C10	H9	109.474
C8	C10	C11	109.458	H9	C10	C11	107.579
C10	C11	H12	115.404	C10	C11	O13	124.857
H12	C11	O13	119.738

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

using model chemistry: HF/LANL2DZ

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	0.193
2	H	0.193
3	H	0.165
4	H	0.165
5	H	0.191
6	H	0.191
7	C	-0.557
8	C	-0.557
9	H	0.203
10	C	-0.111
11	C	0.123
12	H	0.141
13	O	-0.341

	x	y	z	Total
	-3.319	1.732	0.000	3.744
CHELPG
AIM
ESP

	x	y	z
x	6.835	-0.687	0.000
y	-0.687	5.966	0.000
z	0.000	0.000	5.665

<r²>	136.165
(<r²>)^1/2	11.669

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

using model chemistry: HF/LANL2DZ

States and conformations

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