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	hartrees
Energy at 0K	-232.450859
Energy at 298.15K	-232.459354
Nuclear repulsion energy	179.347136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3154	7.77
2	A	3179	3065	0.57
3	A	3144	3032	16.34
4	A	3140	3028	22.90
5	A	3089	2978	15.37
6	A	3079	2969	47.16
7	A	3036	2927	26.50
8	A	3014	2906	60.52
9	A	1716	1655	128.62
10	A	1511	1457	5.11
11	A	1505	1451	13.33
12	A	1493	1439	13.63
13	A	1484	1431	6.04
14	A	1481	1428	5.53
15	A	1434	1382	5.53
16	A	1411	1360	27.31
17	A	1298	1251	189.54
18	A	1205	1162	0.52
19	A	1169	1127	5.69
20	A	1118	1078	114.91
21	A	1066	1028	2.05
22	A	1020	984	4.18
23	A	930	897	8.70
24	A	858	827	65.11
25	A	805	776	10.37
26	A	739	712	4.04
27	A	537	518	8.22
28	A	478	461	3.22
29	A	423	408	1.17
30	A	307	296	1.52
31	A	231	223	1.62
32	A	188	181	1.50
33	A	85	82	8.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.839	-0.074	0.185
H2	1.812	-0.013	1.281
H3	2.661	-0.726	-0.116
H4	2.010	0.925	-0.233
O5	0.656	-0.678	-0.330
C6	-0.615	1.418	-0.037
H7	-0.027	1.853	0.779
H8	-0.228	1.829	-0.978
H9	-1.649	1.749	0.084
C10	-0.557	-0.087	-0.043
C11	-1.618	-0.884	0.135
H12	-2.607	-0.465	0.273
H13	-1.510	-1.963	0.115

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	C11	H12	H13
C1		1.0981	1.0913	1.0965	1.4248	2.8809	2.7477	3.0410	3.9368	2.4070	3.5515	4.4647	3.8461
H2	1.0981		1.7832	1.7916	2.0913	3.1103	2.6673	3.5573	4.0634	2.7144	3.7201	4.5553	4.0250
H3	1.0913	1.7832		1.7793	2.0173	3.9164	3.8313	3.9524	4.9740	3.2818	4.2895	5.2892	4.3569
H4	1.0965	1.7916	1.7793		2.1011	2.6782	2.4563	2.5262	3.7635	2.7660	4.0713	4.8487	4.5669
O5	1.4248	2.0913	2.0173	2.1011		2.4686	2.8465	2.7360	3.3722	1.3795	2.3302	3.3253	2.5576
C6	2.8809	3.1103	3.9164	2.6782	2.4686		1.0961	1.0970	1.0919	1.5059	2.5173	2.7586	3.5008
H7	2.7477	2.6673	3.8313	2.4563	2.8465	1.0961		1.7684	1.7674	2.1724	3.2314	3.5055	4.1479
H8	3.0410	3.5573	3.9524	2.5262	2.7360	1.0970	1.7684		1.7750	2.1570	3.2453	3.5335	4.1492
H9	3.9368	4.0634	4.9740	3.7635	3.3722	1.0919	1.7674	1.7750		2.1397	2.6342	2.4200	3.7148
C10	2.4070	2.7144	3.2818	2.7660	1.3795	1.5059	2.1724	2.1570	2.1397		1.3394	2.1087	2.1104
C11	3.5515	3.7201	4.2895	4.0713	2.3302	2.5173	3.2314	3.2453	2.6342	1.3394		1.0834	1.0842
H12	4.4647	4.5553	5.2892	4.8487	3.3253	2.7586	3.5055	3.5335	2.4200	2.1087	1.0834		1.8637
H13	3.8461	4.0250	4.3569	4.5669	2.5576	3.5008	4.1479	4.1492	3.7148	2.1104	1.0842	1.8637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C10	118.252	H2	C1	H3	109.071
H2	C1	H4	109.438	H2	C1	O5	111.319
H3	C1	H4	108.831	H3	C1	O5	105.831
H4	C1	O5	112.226	O5	C10	C6	117.575
O5	C10	C11	117.971	C6	C10	C11	124.332
H7	C6	H8	107.480	H7	C6	H9	107.759
H7	C6	C10	112.255	H8	C6	H9	108.372
H8	C6	C10	110.956	H9	C6	C10	109.876
C10	C11	H12	120.643	C10	C11	H13	120.737
H12	C11	H13	118.598

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

using model chemistry: B3LYP/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	ESP
1	C	-0.181	0.086
2	H	0.141	0.035
3	H	0.153	0.064
4	H	0.137	0.030
5	O	-0.346	-0.398
6	C	-0.523	-0.462
7	H	0.157	0.125
8	H	0.169	0.144
9	H	0.159	0.130
10	C	0.288	0.520
11	C	-0.419	-0.741
12	H	0.125	0.233
13	H	0.139	0.235

	x	y	z	Total
	0.871	1.693	0.620	2.002
CHELPG
AIM
ESP	0.837	1.692	0.630	1.990

	x	y	z
x	9.982	1.165	-0.175
y	1.165	8.166	-0.153
z	-0.175	-0.153	6.282

<r²>	129.997
(<r²>)^1/2	11.402

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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