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	hartrees
Energy at 0K	-232.518550
Energy at 298.15K	-232.527063
Nuclear repulsion energy	180.103388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3141	6.30
2	A	3159	3055	0.35
3	A	3122	3019	4.73
4	A	3120	3017	30.62
5	A	3068	2967	15.08
6	A	3059	2958	39.42
7	A	3022	2922	23.81
8	A	3001	2902	54.86
9	A	1707	1651	134.93
10	A	1510	1460	5.90
11	A	1503	1454	11.31
12	A	1491	1442	14.29
13	A	1481	1432	5.14
14	A	1481	1432	5.91
15	A	1430	1383	3.81
16	A	1408	1362	26.02
17	A	1296	1253	180.66
18	A	1207	1167	0.34
19	A	1172	1133	5.18
20	A	1118	1081	122.92
21	A	1067	1031	1.77
22	A	1020	987	4.46
23	A	931	900	8.95
24	A	865	837	56.70
25	A	803	777	9.82
26	A	740	716	3.52
27	A	539	521	7.93
28	A	484	468	3.11
29	A	428	413	0.98
30	A	306	296	1.48
31	A	229	222	0.83
32	A	185	179	1.63
33	A	81	78	6.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.837	-0.076	0.168
H2	1.825	0.040	1.255
H3	2.649	-0.744	-0.107
H4	2.009	0.897	-0.297
O5	0.647	-0.692	-0.300
C6	-0.599	1.412	-0.036
H7	-0.016	1.840	0.781
H8	-0.199	1.816	-0.970
H9	-1.626	1.752	0.073
C10	-0.557	-0.088	-0.038
C11	-1.627	-0.864	0.124
H12	-2.606	-0.430	0.248
H13	-1.539	-1.940	0.110

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	C11	H12	H13
C1		1.0937	1.0871	1.0921	1.4192	2.8618	2.7348	3.0030	3.9168	2.4027	3.5525	4.4581	3.8566
H2	1.0937		1.7748	1.7830	2.0838	3.0706	2.6181	3.4933	4.0299	2.7133	3.7431	4.5686	4.0677
H3	1.0871	1.7748		1.7718	2.0119	3.8993	3.8168	3.9254	4.9537	3.2731	4.2838	5.2769	4.3605
H4	1.0921	1.7830	1.7718		2.0932	2.6714	2.4803	2.4847	3.7526	2.7610	4.0620	4.8335	4.5611
O5	1.4192	2.0838	2.0119	2.0932		2.4597	2.8320	2.7301	3.3585	1.3723	2.3195	3.3099	2.5501
C6	2.8618	3.0706	3.8993	2.6714	2.4597		1.0917	1.0926	1.0871	1.5008	2.5024	2.7391	3.4846
H7	2.7348	2.6181	3.8168	2.4803	2.8320	1.0917		1.7607	1.7614	2.1637	3.2153	3.4853	4.1305
H8	3.0030	3.4933	3.9254	2.4847	2.7301	1.0926	1.7607		1.7681	2.1496	3.2271	3.5099	4.1310
H9	3.9168	4.0299	4.9537	3.7526	3.3585	1.0871	1.7614	1.7681		2.1310	2.6164	2.3983	3.6935
C10	2.4027	2.7133	3.2731	2.7610	1.3723	1.5008	2.1637	2.1496	2.1310		1.3314	2.0974	2.1014
C11	3.5525	3.7431	4.2838	4.0620	2.3195	2.5024	3.2153	3.2271	2.6164	1.3314		1.0788	1.0801
H12	4.4581	4.5686	5.2769	4.8335	3.3099	2.7391	3.4853	3.5099	2.3983	2.0974	1.0788		1.8552
H13	3.8566	4.0677	4.3605	4.5611	2.5501	3.4846	4.1305	4.1310	3.6935	2.1014	1.0801	1.8552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C10	118.779	H2	C1	H3	108.946
H2	C1	H4	109.317	H2	C1	O5	111.380
H3	C1	H4	108.788	H3	C1	O5	106.022
H4	C1	O5	112.266	O5	C10	C6	117.696
O5	C10	C11	118.156	C6	C10	C11	124.035
H7	C6	H8	107.420	H7	C6	H9	107.879
H7	C6	C10	112.182	H8	C6	H9	108.416
H8	C6	C10	110.982	H9	C6	C10	109.827
C10	C11	H12	120.614	C10	C11	H13	120.889
H12	C11	H13	118.480

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.117
2	H	0.143
3	H	0.140
4	H	0.142
5	O	-0.644
6	C	-0.468
7	H	0.169
8	H	0.170
9	H	0.141
10	C	0.534
11	C	-0.495
12	H	0.137
13	H	0.147

	x	y	z	Total
	0.908	1.593	0.497	1.900
CHELPG
AIM
ESP

	x	y	z
x	10.428	1.027	-0.118
y	1.027	8.617	-0.122
z	-0.118	-0.122	6.692

<r²>	129.202
(<r²>)^1/2	11.367

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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