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	hartrees
Energy at 0K	-43.347923
Energy at 298.15K	-43.356339
Nuclear repulsion energy	99.806791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3140	14.84
2	A	3168	3059	2.77
3	A	3142	3035	15.85
4	A	3137	3030	51.36
5	A	3093	2987	42.06
6	A	3083	2978	56.91
7	A	3039	2935	37.47
8	A	3018	2914	69.14
9	A	1724	1664	120.42
10	A	1504	1452	2.13
11	A	1496	1445	14.49
12	A	1489	1438	13.76
13	A	1481	1430	6.83
14	A	1478	1428	5.26
15	A	1429	1380	11.58
16	A	1402	1354	28.63
17	A	1295	1251	199.47
18	A	1195	1154	1.20
19	A	1158	1118	4.07
20	A	1111	1073	110.17
21	A	1053	1017	2.03
22	A	1007	972	5.12
23	A	917	886	4.11
24	A	849	820	104.82
25	A	797	770	10.79
26	A	729	704	3.12
27	A	523	505	7.28
28	A	463	447	2.52
29	A	409	395	0.87
30	A	304	294	1.44
31	A	237	229	0.76
32	A	203	196	1.88
33	A	75	73	7.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.830	-0.100	0.163
H2	1.806	0.041	1.261
H3	2.657	-0.778	-0.094
H4	2.006	0.876	-0.326
O5	0.636	-0.737	-0.312
C6	-0.611	1.415	-0.039
H7	-0.027	1.844	0.795
H8	-0.200	1.826	-0.979
H9	-1.651	1.760	0.065
C10	-0.572	-0.109	-0.046
C11	-1.682	-0.889	0.122
H12	-2.668	-0.437	0.248
H13	-1.598	-1.980	0.103

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	C11	H12	H13
C1		1.1071	1.1004	1.1058	1.4345	2.8802	2.7615	3.0226	3.9474	2.4115	3.5999	4.5118	3.9111
H2	1.1071		1.7978	1.8047	2.1091	3.0693	2.6130	3.4974	4.0414	2.7179	3.7852	4.6122	4.1250
H3	1.1004	1.7978		1.7936	2.0331	3.9366	3.8565	3.9664	5.0023	3.2984	4.3459	5.3472	4.4265
H4	1.1058	1.8047	1.7936		2.1165	2.6871	2.5151	2.4888	3.7816	2.7738	4.1127	4.8888	4.6191
O5	1.4345	2.1091	2.0331	2.1165		2.5027	2.8857	2.7779	3.4067	1.3878	2.3633	3.3649	2.5908
C6	2.8802	3.0693	3.9366	2.6871	2.5027		1.1047	1.1058	1.0999	1.5243	2.5454	2.7831	3.5391
H7	2.7615	2.6130	3.8565	2.5151	2.8857	1.1047		1.7832	1.7821	2.1947	3.2645	3.5323	4.1918
H8	3.0226	3.4974	3.9664	2.4888	2.7779	1.1058	1.7832		1.7885	2.1802	3.2832	3.5670	4.1977
H9	3.9474	4.0414	5.0023	3.7816	3.4067	1.0999	1.7821	1.7885		2.1600	2.6491	2.4283	3.7407
C10	2.4115	2.7179	3.2984	2.7738	1.3878	1.5243	2.1947	2.1802	2.1600		1.3668	2.1419	2.1400
C11	3.5999	3.7852	4.3459	4.1127	2.3633	2.5454	3.2645	3.2832	2.6491	1.3668		1.0918	1.0952
H12	4.5118	4.6122	5.3472	4.8888	3.3649	2.7831	3.5323	3.5670	2.4283	2.1419	1.0918		1.8831
H13	3.9111	4.1250	4.4265	4.6191	2.5908	3.5391	4.1918	4.1977	3.7407	2.1400	1.0952	1.8831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C10	117.384	H2	C1	H3	109.053
H2	C1	H4	109.278	H2	C1	O5	111.510
H3	C1	H4	108.776	H3	C1	O5	105.897
H4	C1	O5	112.206	O5	C10	C6	118.425
O5	C10	C11	118.168	C6	C10	C11	123.303
H7	C6	H8	107.544	H7	C6	H9	107.871
H7	C6	C10	112.209	H8	C6	H9	108.355
H8	C6	C10	110.983	H9	C6	C10	109.744
C10	C11	H12	120.787	C10	C11	H13	120.327
H12	C11	H13	118.864

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

using model chemistry: B3LYP/CEP-31G*

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	-0.388
2	H	0.163
3	H	0.221
4	H	0.164
5	O	-0.098
6	C	-0.539
7	H	0.148
8	H	0.147
9	H	0.205
10	C	0.113
11	C	-0.584
12	H	0.249
13	H	0.198

	x	y	z	Total
	1.046	1.758	0.595	2.130
CHELPG
AIM
ESP

	x	y	z
x	9.167	1.172	-0.273
y	1.172	7.217	-0.185
z	-0.273	-0.185	4.818

<r²>	109.884
(<r²>)^1/2	10.483

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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