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	hartrees
Energy at 0K	-232.143055
Energy at 298.15K	-232.151432
Nuclear repulsion energy	179.282709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3178	5.73
2	A	3115	3083	0.17
3	A	3085	3053	10.80
4	A	3065	3033	21.65
5	A	3026	2995	14.47
6	A	2996	2965	39.72
7	A	2968	2938	19.82
8	A	2932	2902	56.82
9	A	1674	1657	106.07
10	A	1456	1441	7.95
11	A	1448	1433	9.71
12	A	1437	1423	8.31
13	A	1426	1411	10.29
14	A	1424	1409	3.41
15	A	1377	1362	2.19
16	A	1350	1336	35.60
17	A	1268	1255	163.98
18	A	1167	1154	0.35
19	A	1130	1118	4.15
20	A	1100	1088	88.11
21	A	1026	1015	1.39
22	A	982	972	3.80
23	A	905	895	4.67
24	A	799	791	43.20
25	A	793	785	9.96
26	A	709	702	3.91
27	A	519	514	5.89
28	A	469	464	2.10
29	A	409	404	0.76
30	A	305	302	0.78
31	A	239	237	0.30
32	A	192	190	1.60
33	A	73	72	4.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.836	-0.089	0.136
H2	1.869	0.125	1.222
H3	2.649	-0.788	-0.110
H4	2.002	0.853	-0.418
O5	0.632	-0.744	-0.241
C6	-0.549	1.421	-0.035
H7	0.046	1.842	0.795
H8	-0.123	1.820	-0.973
H9	-1.576	1.798	0.063
C10	-0.557	-0.084	-0.030
C11	-1.672	-0.822	0.104
H12	-2.646	-0.343	0.190
H13	-1.625	-1.912	0.100

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	C11	H12	H13
C1		1.1068	1.1000	1.1056	1.4217	2.8279	2.7139	2.9511	3.8996	2.3988	3.5840	4.4896	3.9115
H2	1.1068		1.7928	1.7989	2.1039	3.0177	2.5405	3.4141	4.0014	2.7381	3.8325	4.6554	4.1969
H3	1.1000	1.7928		1.7905	2.0214	3.8873	3.8090	3.9020	4.9564	3.2834	4.3264	5.3222	4.4239
H4	1.1056	1.7989	1.7905		2.1121	2.6414	2.5050	2.3995	3.7321	2.7530	4.0718	4.8381	4.5899
O5	1.4217	2.1039	2.0214	2.1121		2.4756	2.8469	2.7713	3.3812	1.3768	2.3312	3.3309	2.5636
C6	2.8279	3.0177	3.8873	2.6414	2.4756		1.1037	1.1045	1.0986	1.5053	2.5130	2.7498	3.5051
H7	2.7139	2.5405	3.8090	2.5050	2.8469	1.1037		1.7757	1.7799	2.1796	3.2441	3.5190	4.1666
H8	2.9511	3.4141	3.9020	2.3995	2.7713	1.1045	1.7757		1.7850	2.1682	3.2464	3.5205	4.1629
H9	3.8996	4.0014	4.9564	3.7321	3.3812	1.0986	1.7799	1.7850		2.1418	2.6220	2.3961	3.7099
C10	2.3988	2.7381	3.2834	2.7530	1.3768	1.5053	2.1796	2.1682	2.1418		1.3439	2.1164	2.1207
C11	3.5840	3.8325	4.3264	4.0718	2.3312	2.5130	3.2441	3.2464	2.6220	1.3439		1.0892	1.0905
H12	4.4896	4.6554	5.3222	4.8381	3.3309	2.7498	3.5190	3.5205	2.3961	2.1164	1.0892		1.8745
H13	3.9115	4.1969	4.4239	4.5899	2.5636	3.5051	4.1666	4.1629	3.7099	2.1207	1.0905	1.8745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C10	117.993	H2	C1	H3	108.660
H2	C1	H4	108.803	H2	C1	O5	112.020
H3	C1	H4	108.550	H3	C1	O5	105.864
H4	C1	O5	112.786	O5	C10	C6	118.327
O5	C10	C11	117.922	C6	C10	C11	123.667
H7	C6	H8	107.057	H7	C6	H9	107.842
H7	C6	C10	112.407	H8	C6	H9	108.243
H8	C6	C10	111.435	H9	C6	C10	109.692
C10	C11	H12	120.517	C10	C11	H13	120.831
H12	C11	H13	118.629

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.288
2	H	0.128
3	H	0.144
4	H	0.127
5	O	-0.216
6	C	-0.524
7	H	0.141
8	H	0.145
9	H	0.144
10	C	0.420
11	C	-0.444
12	H	0.111
13	H	0.112

	x	y	z	Total
	1.001	1.468	0.337	1.808
CHELPG
AIM
ESP

	x	y	z
x	9.683	0.907	-0.175
y	0.907	7.641	-0.115
z	-0.175	-0.115	5.079

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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