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	hartrees
Energy at 0K	-231.044828
Energy at 298.15K	-231.053296
HF Energy	-231.044828
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3026	42.34
2	A'	3074	3022	36.24
3	A'	3047	2996	3.78
4	A'	2994	2943	18.49
5	A'	2755	2709	135.77
6	A'	1694	1665	120.21
7	A'	1547	1521	18.96
8	A'	1540	1513	9.14
9	A'	1439	1415	3.82
10	A'	1412	1388	2.11
11	A'	1306	1283	1.01
12	A'	1184	1164	1.06
13	A'	1163	1143	2.80
14	A'	885	870	28.34
15	A'	833	819	28.53
16	A'	528	519	3.69
17	A'	349	343	5.14
18	A'	338	332	0.83
19	A'	241	237	0.69
20	A"	3074	3022	21.52
21	A"	3060	3008	2.11
22	A"	2991	2940	22.73
23	A"	1527	1501	1.74
24	A"	1523	1498	1.91
25	A"	1419	1395	6.66
26	A"	1342	1319	1.05
27	A"	1115	1096	1.46
28	A"	978	962	0.17
29	A"	969	952	1.00
30	A"	942	926	2.60
31	A"	344	338	0.53
32	A"	220	216	0.16
33	A"	71	69	2.87

Atom	x (Å)	y (Å)	z (Å)
H1	0.307	0.580	2.183
H2	0.307	0.580	-2.183
H3	-1.055	1.325	-1.295
H4	-1.055	1.325	1.295
H5	0.554	2.095	1.267
H6	0.554	2.095	-1.267
C7	0.028	1.130	-1.273
C8	0.028	1.130	1.273
H9	1.461	0.057	0.000
C10	0.395	0.322	0.000
C11	-0.416	-0.969	0.000
H12	-1.516	-0.751	0.000
O13	0.028	-2.123	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3666	3.8086	1.7890	1.7885	3.7765	3.5107	1.0994	2.5244	2.2002	2.7725	3.1401	3.4853
H2	4.3666		1.7890	3.8086	3.7765	1.7885	1.0994	3.5107	2.5244	2.2002	2.7725	3.1401	3.4853
H3	3.8086	1.7890		2.5890	3.1217	1.7848	1.1015	2.7936	3.1011	2.1879	2.7103	2.4895	3.8389
H4	1.7890	3.8086	2.5890		1.7848	3.1217	2.7936	1.1015	3.1011	2.1879	2.7103	2.4895	3.8389
H5	1.7885	3.7765	3.1217	1.7848		2.5336	2.7676	1.0998	2.5655	2.1853	3.4548	3.7408	4.4356
H6	3.7765	1.7885	1.7848	3.1217	2.5336		1.0998	2.7676	2.5655	2.1853	3.4548	3.7408	4.4356
C7	3.5107	1.0994	1.1015	2.7936	2.7676	1.0998		2.5457	2.1962	1.5515	2.4942	2.7463	3.4926
C8	1.0994	3.5107	2.7936	1.1015	1.0998	2.7676	2.5457		2.1962	1.5515	2.4942	2.7463	3.4926
H9	2.5244	2.5244	3.1011	3.1011	2.5655	2.5655	2.1962	2.1962		1.0982	2.1394	3.0853	2.6087
C10	2.2002	2.2002	2.1879	2.1879	2.1853	2.1853	1.5515	1.5515	1.0982		1.5246	2.1922	2.4720
C11	2.7725	2.7725	2.7103	2.7103	3.4548	3.4548	2.4942	2.4942	2.1394	1.5246		1.1215	1.2367
H12	3.1401	3.1401	2.4895	2.4895	3.7408	3.7408	2.7463	2.7463	3.0853	2.1922	1.1215		2.0660
O13	3.4853	3.4853	3.8389	3.8389	4.4356	4.4356	3.4926	3.4926	2.6087	2.4720	1.2367	2.0660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.490	H1	C8	H5	108.516
H1	C8	C10	111.196	H2	C7	H3	108.490
H2	C7	H6	108.516	H2	C7	C10	111.196
H3	C7	H6	108.106	H3	C7	C10	110.312
H4	C8	H5	108.106	H4	C8	C10	110.312
H5	C8	C10	110.139	H6	C7	C10	110.139
C7	C10	C8	110.685	C7	C10	H9	110.600
C7	C10	C11	108.859	C8	C10	H9	110.600
C8	C10	C11	108.859	H9	C10	C11	107.138
C10	C11	H12	111.322	C10	C11	O13	126.462
H12	C11	O13	122.216

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

using model chemistry: B97D3/3-21G

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	0.211
2	H	0.211
3	H	0.199
4	H	0.199
5	H	0.210
6	H	0.210
7	C	-0.554
8	C	-0.554
9	H	0.225
10	C	-0.383
11	C	0.299
12	H	0.142
13	O	-0.414

	x	y	z	Total
	-0.338	2.646	0.000	2.668
CHELPG
AIM
ESP

	x	y	z
x	5.930	-0.102	0.000
y	-0.102	7.310	0.000
z	0.000	0.000	5.777

<r²>	136.745
(<r²>)^1/2	11.694

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

using model chemistry: B97D3/3-21G

States and conformations

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