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	hartrees
Energy at 0K	-232.339728
Energy at 298.15K	-232.348250
Nuclear repulsion energy	180.030622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3147	8.40
2	A	3200	3061	0.68
3	A	3165	3028	8.85
4	A	3161	3024	31.82
5	A	3111	2976	18.63
6	A	3094	2960	48.60
7	A	3053	2921	23.87
8	A	3029	2898	56.08
9	A	1748	1672	108.98
10	A	1534	1468	9.26
11	A	1526	1460	9.53
12	A	1514	1448	11.67
13	A	1503	1438	5.03
14	A	1501	1436	5.97
15	A	1449	1386	8.13
16	A	1426	1364	33.96
17	A	1328	1270	188.22
18	A	1217	1165	0.69
19	A	1182	1131	5.14
20	A	1151	1102	94.68
21	A	1078	1031	2.70
22	A	1029	984	3.57
23	A	943	902	5.38
24	A	849	812	63.80
25	A	823	787	8.29
26	A	746	713	2.26
27	A	538	515	6.06
28	A	480	459	3.19
29	A	423	404	0.67
30	A	309	296	1.15
31	A	243	233	0.84
32	A	193	185	1.66
33	A	85	81	6.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.826	-0.080	0.169
H2	1.821	0.034	1.262
H3	2.647	-0.744	-0.112
H4	1.997	0.902	-0.292
O5	0.646	-0.701	-0.300
C6	-0.588	1.415	-0.037
H7	-0.003	1.845	0.785
H8	-0.183	1.820	-0.974
H9	-1.618	1.763	0.070
C10	-0.552	-0.087	-0.039
C11	-1.631	-0.858	0.125
H12	-2.615	-0.418	0.246
H13	-1.548	-1.940	0.112

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	C11	H12	H13
C1		1.0990	1.0924	1.0979	1.4137	2.8469	2.7258	2.9922	3.9075	2.3878	3.5446	4.4547	3.8533
H2	1.0990		1.7817	1.7888	2.0883	3.0661	2.6148	3.4941	4.0300	2.7096	3.7429	4.5734	4.0702
H3	1.0924	1.7817		1.7786	2.0100	3.8896	3.8116	3.9148	4.9504	3.2668	4.2865	5.2839	4.3676
H4	1.0979	1.7888	1.7786		2.0962	2.6480	2.4594	2.4623	3.7339	2.7464	4.0547	4.8275	4.5615
O5	1.4137	2.0883	2.0100	2.0962		2.4630	2.8424	2.7376	3.3664	1.3717	2.3224	3.3185	2.5533
C6	2.8469	3.0661	3.8896	2.6480	2.4630		1.0972	1.0977	1.0925	1.5017	2.5059	2.7472	3.4920
H7	2.7258	2.6148	3.8116	2.4594	2.8424	1.0972		1.7679	1.7682	2.1710	3.2242	3.4980	4.1430
H8	2.9922	3.4941	3.9148	2.4623	2.7376	1.0977	1.7679		1.7748	2.1552	3.2366	3.5226	4.1443
H9	3.9075	4.0300	4.9504	3.7339	3.3664	1.0925	1.7682	1.7748		2.1376	2.6218	2.4049	3.7037
C10	2.3878	2.7096	3.2668	2.7464	1.3717	1.5017	2.1710	2.1552	2.1376		1.3365	2.1083	2.1088
C11	3.5446	3.7429	4.2865	4.0547	2.3224	2.5059	3.2242	3.2366	2.6218	1.3365		1.0840	1.0849
H12	4.4547	4.5734	5.2839	4.8275	3.3185	2.7472	3.4980	3.5226	2.4049	2.1083	1.0840		1.8631
H13	3.8533	4.0702	4.3676	4.5615	2.5533	3.4920	4.1430	4.1443	3.7037	2.1088	1.0849	1.8631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C10	118.015	H2	C1	H3	108.789
H2	C1	H4	109.023	H2	C1	O5	111.815
H3	C1	H4	108.583	H3	C1	O5	105.940
H4	C1	O5	112.546	O5	C10	C6	117.929
O5	C10	C11	118.077	C6	C10	C11	123.886
H7	C6	H8	107.312	H7	C6	H9	107.706
H7	C6	C10	112.368	H8	C6	H9	108.259
H8	C6	C10	111.064	H9	C6	C10	109.971
C10	C11	H12	120.799	C10	C11	H13	120.770
H12	C11	H13	118.409

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.274	-0.028
2	H	0.165	0.062
3	H	0.189	0.091
4	H	0.163	0.056
5	O	-0.480	-0.334
6	C	-0.600	-0.532
7	H	0.183	0.145
8	H	0.189	0.157
9	H	0.191	0.152
10	C	0.423	0.490
11	C	-0.476	-0.710
12	H	0.157	0.227
13	H	0.168	0.223

	x	y	z	Total
	0.897	1.557	0.536	1.875
CHELPG
AIM
ESP	0.897	1.583	0.537	1.897

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	128.403
(<r²>)^1/2	11.332

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

using model chemistry: B3PW91/6-31G*

States and conformations

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