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	hartrees
Energy at 0K	-43.367865
Energy at 298.15K	-43.376317
Nuclear repulsion energy	100.211898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3140	15.26
2	A	3145	3049	3.32
3	A	3120	3025	20.90
4	A	3117	3022	42.02
5	A	3066	2972	27.34
6	A	3058	2965	66.85
7	A	3015	2923	34.06
8	A	2992	2901	64.02
9	A	1688	1636	111.30
10	A	1514	1468	3.15
11	A	1508	1462	14.14
12	A	1498	1452	14.46
13	A	1490	1444	5.14
14	A	1485	1440	2.65
15	A	1431	1387	7.72
16	A	1406	1363	23.46
17	A	1286	1246	183.33
18	A	1200	1163	0.78
19	A	1165	1129	5.26
20	A	1105	1071	122.66
21	A	1061	1029	1.71
22	A	1012	981	4.54
23	A	922	893	8.45
24	A	836	811	69.50
25	A	793	769	8.44
26	A	737	714	4.81
27	A	528	512	7.02
28	A	466	452	3.59
29	A	415	403	1.02
30	A	302	293	1.36
31	A	236	229	1.49
32	A	191	186	1.03
33	A	83	81	7.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.825	-0.086	0.184
H2	1.787	-0.042	1.284
H3	2.660	-0.725	-0.118
H4	1.990	0.925	-0.214
O5	0.646	-0.698	-0.358
C6	-0.649	1.404	-0.039
H7	-0.062	1.844	0.778
H8	-0.266	1.821	-0.982
H9	-1.688	1.725	0.084
C10	-0.576	-0.112	-0.050
C11	-1.637	-0.919	0.135
H12	-2.630	-0.505	0.285
H13	-1.523	-2.001	0.109

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	C11	H12	H13
C1		1.1008	1.0942	1.0992	1.4346	2.8971	2.7641	3.0617	3.9538	2.4130	3.5613	4.4762	3.8576
H2	1.1008		1.7875	1.7942	2.1035	3.1267	2.6892	3.5806	4.0786	2.7143	3.7161	4.5520	4.0213
H3	1.0942	1.7875		1.7834	2.0287	3.9360	3.8490	3.9743	4.9950	3.2948	4.3091	5.3105	4.3795
H4	1.0992	1.7942	1.7834		2.1119	2.6880	2.4577	2.5467	3.7758	2.7728	4.0840	4.8624	4.5832
O5	1.4346	2.1035	2.0287	2.1119		2.4892	2.8725	2.7508	3.3928	1.3897	2.3460	3.3442	2.5730
C6	2.8971	3.1267	3.9360	2.6880	2.4892		1.0984	1.0992	1.0942	1.5180	2.5310	2.7708	3.5183
H7	2.7641	2.6892	3.8490	2.4577	2.8725	1.0984		1.7719	1.7718	2.1856	3.2451	3.5156	4.1671
H8	3.0617	3.5806	3.9743	2.5467	2.7508	1.0992	1.7719		1.7791	2.1683	3.2615	3.5505	4.1682
H9	3.9538	4.0786	4.9950	3.7758	3.3928	1.0942	1.7718	1.7791		2.1514	2.6455	2.4298	3.7294
C10	2.4130	2.7143	3.2948	2.7728	1.3897	1.5180	2.1856	2.1683	2.1514		1.3459	2.1180	2.1186
C11	3.5613	3.7161	4.3091	4.0840	2.3460	2.5310	3.2451	3.2615	2.6455	1.3459		1.0866	1.0874
H12	4.4762	4.5520	5.3105	4.8624	3.3442	2.7708	3.5156	3.5505	2.4298	2.1180	1.0866		1.8688
H13	3.8576	4.0213	4.3795	4.5832	2.5730	3.5183	4.1671	4.1682	3.7294	2.1186	1.0874	1.8688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C10	117.369	H2	C1	H3	109.051
H2	C1	H4	109.285	H2	C1	O5	111.447
H3	C1	H4	108.794	H3	C1	O5	105.904
H4	C1	O5	112.239	O5	C10	C6	117.685
O5	C10	C11	118.085	C6	C10	C11	124.090
H7	C6	H8	107.466	H7	C6	H9	107.817
H7	C6	C10	112.311	H8	C6	H9	108.412
H8	C6	C10	110.867	H9	C6	C10	109.830
C10	C11	H12	120.720	C10	C11	H13	120.706
H12	C11	H13	118.549

All results from a given calculation for CH₂C(CH₃)OCH₃ (1-Propene, 2-methoxy-)

using model chemistry: B3LYP/CEP-121G*

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	C	-0.348
2	H	0.159
3	H	0.187
4	H	0.160
5	O	-0.227
6	C	-0.688
7	H	0.181
8	H	0.183
9	H	0.187
10	C	0.475
11	C	-0.603
12	H	0.171
13	H	0.163

	x	y	z	Total
	0.847	1.595	0.630	1.912
CHELPG
AIM
ESP

	x	y	z
x	9.840	1.142	-0.256
y	1.142	8.061	-0.182
z	-0.256	-0.182	5.608

<r²>	109.476
(<r²>)^1/2	10.463

All results from a given calculation for CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CH₂C(CH₃)OCH₃ (1-Propene, 2-methoxy-)