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	hartrees
Energy at 0K	-232.403057
Energy at 298.15K	-232.411496
HF Energy	-232.403057
Nuclear repulsion energy	175.450627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3003	29.07
2	A'	3140	2990	52.13
3	A'	3100	2952	4.80
4	A'	3058	2913	22.11
5	A'	2898	2760	102.17
6	A'	1856	1768	230.51
7	A'	1523	1451	22.19
8	A'	1517	1445	9.43
9	A'	1441	1372	1.82
10	A'	1427	1359	4.49
11	A'	1327	1264	1.02
12	A'	1193	1136	9.23
13	A'	1191	1134	0.70
14	A'	938	893	19.75
15	A'	858	817	19.00
16	A'	552	526	5.85
17	A'	362	344	8.56
18	A'	341	325	0.51
19	A'	246	234	0.89
20	A"	3152	3002	12.17
21	A"	3135	2986	7.01
22	A"	3057	2911	28.40
23	A"	1505	1433	3.26
24	A"	1497	1426	0.87
25	A"	1414	1347	6.33
26	A"	1346	1282	0.40
27	A"	1148	1093	1.25
28	A"	995	947	0.35
29	A"	961	915	0.39
30	A"	938	893	1.63
31	A"	330	315	0.81
32	A"	220	209	0.03
33	A"	30	29	7.86

Atom	x (Å)	y (Å)	z (Å)
H1	0.308	0.564	2.174
H2	0.308	0.564	-2.174
H3	-1.032	1.349	-1.317
H4	-1.032	1.349	1.317
H5	0.586	2.061	1.271
H6	0.586	2.061	-1.271
C7	0.038	1.115	-1.268
C8	0.038	1.115	1.268
H9	1.428	0.037	0.000
C10	0.369	0.316	0.000
C11	-0.431	-0.965	0.000
H12	-1.536	-0.828	0.000
O13	0.038	-2.080	0.000

	H1	H2	H3	H4	H5	H6	C7	C8	H9	C10	C11	H12	O13
H1		4.3476	3.8213	1.7738	1.7711	3.7664	3.4965	1.0939	2.5014	2.1887	2.7582	3.1719	3.4331
H2	4.3476		1.7738	3.8213	3.7664	1.7711	1.0939	3.4965	2.5014	2.1887	2.7582	3.1719	3.4331
H3	3.8213	1.7738		2.6350	3.1342	1.7682	1.0964	2.8083	3.0838	2.1835	2.7301	2.5940	3.8264
H4	1.7738	3.8213	2.6350		1.7682	3.1342	2.8083	1.0964	3.0838	2.1835	2.7301	2.5940	3.8264
H5	1.7711	3.7664	3.1342	1.7682		2.5414	2.7646	1.0938	2.5343	2.1701	3.4362	3.8030	4.3665
H6	3.7664	1.7711	1.7682	3.1342	2.5414		1.0938	2.7646	2.5343	2.1701	3.4362	3.8030	4.3665
C7	3.4965	1.0939	1.0964	2.8083	2.7646	1.0938		2.5367	2.1686	1.5352	2.4807	2.8033	3.4373
C8	1.0939	3.4965	2.8083	1.0964	1.0938	2.7646	2.5367		2.1686	1.5352	2.4807	2.8033	3.4373
H9	2.5014	2.5014	3.0838	3.0838	2.5343	2.5343	2.1686	2.1686		1.0949	2.1118	3.0875	2.5326
C10	2.1887	2.1887	2.1835	2.1835	2.1701	2.1701	1.5352	1.5352	1.0949		1.5101	2.2219	2.4185
C11	2.7582	2.7582	2.7301	2.7301	3.4362	3.4362	2.4807	2.4807	2.1118	1.5101		1.1135	1.2096
H12	3.1719	3.1719	2.5940	2.5940	3.8030	3.8030	2.8033	2.8033	3.0875	2.2219	1.1135		2.0114
O13	3.4331	3.4331	3.8264	3.8264	4.3665	4.3665	3.4373	3.4373	2.5326	2.4185	1.2096	2.0114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C8	H4	108.160	H1	C8	H5	108.102
H1	C8	C10	111.610	H2	C7	H3	108.160
H2	C7	H6	108.102	H2	C7	C10	111.610
H3	C7	H6	107.665	H3	C7	C10	111.038
H4	C8	H5	107.665	H4	C8	C10	111.038
H5	C8	C10	110.128	H6	C7	C10	110.128
C7	C10	C8	111.415	C7	C10	H9	109.950
C7	C10	C11	109.089	C8	C10	H9	109.950
C8	C10	C11	109.089	H9	C10	C11	107.247
C10	C11	H12	114.909	C10	C11	O13	125.194
H12	C11	O13	119.898

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

using model chemistry: wB97X-D/6-31+G**

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	0.173
2	H	0.173
3	H	0.162
4	H	0.162
5	H	0.165
6	H	0.165
7	C	-0.553
8	C	-0.553
9	H	0.180
10	C	0.043
11	C	0.148
12	H	0.116
13	O	-0.382

	x	y	z	Total
	-0.547	3.093	0.000	3.141
CHELPG
AIM
ESP

	x	y	z
x	6.998	-0.212	0.000
y	-0.212	8.476	0.000
z	0.000	0.000	6.896

<r²>	135.017
(<r²>)^1/2	11.620

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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