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	hartrees
Energy at 0K	-232.959547
Energy at 298.15K	-232.970799
HF Energy	-232.156770
Nuclear repulsion energy	198.024384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3041	25.36
2	A	3227	3031	24.65
3	A	3226	3030	10.47
4	A	3218	3022	57.11
5	A	3213	3017	1.68
6	A	3177	2984	53.01
7	A	3150	2958	15.85
8	A	3122	2933	14.51
9	A	3118	2929	14.93
10	A	3097	2908	48.31
11	A	1565	1470	14.14
12	A	1557	1462	1.32
13	A	1554	1459	2.82
14	A	1542	1448	8.23
15	A	1532	1439	0.80
16	A	1529	1436	1.16
17	A	1511	1419	0.82
18	A	1455	1367	18.93
19	A	1441	1353	23.50
20	A	1416	1330	5.16
21	A	1400	1315	2.70
22	A	1256	1179	26.18
23	A	1227	1152	102.47
24	A	1211	1137	5.01
25	A	1199	1126	2.05
26	A	1180	1108	14.91
27	A	1083	1017	39.00
28	A	963	904	0.03
29	A	944	887	0.10
30	A	944	886	15.35
31	A	800	751	12.18
32	A	552	519	1.87
33	A	422	396	10.42
34	A	376	353	1.13
35	A	317	298	0.76
36	A	278	261	1.81
37	A	272	256	0.09
38	A	192	180	2.15
39	A	48	45	3.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.706	-0.000	0.414
H2	1.561	-0.889	1.031
H3	2.722	-0.002	0.033
H4	1.563	0.891	1.028
O5	0.865	-0.001	-0.732
C6	-1.001	-1.264	0.250
H7	-2.090	-1.312	0.255
H8	-0.618	-2.145	-0.262
H9	-0.666	-1.284	1.286
C10	-0.999	1.265	0.249
H11	-2.088	1.315	0.254
H12	-0.664	1.285	1.285
H13	-0.614	2.145	-0.262
C14	-0.548	0.000	-0.467
H15	-0.972	0.000	-1.471

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0916	1.0858	1.0916	1.4213	2.9918	4.0189	3.2335	2.8337	2.9908	4.0182	2.8330	3.2317	2.4192	3.2745
H2	1.0916		1.7700	1.7793	2.0931	2.7047	3.7560	2.8278	2.2754	3.4357	4.3328	3.1205	3.9510	2.7348	3.6696
H3	1.0858	1.7700		1.7700	2.0089	3.9375	4.9922	3.9795	3.8328	3.9374	4.9921	3.8331	3.9790	3.3079	3.9884
H4	1.0916	1.7793	1.7700		2.0931	3.4383	4.3349	3.9541	3.1241	2.7041	3.7559	2.2761	2.8250	2.7353	3.6694
O5	1.4213	2.0931	2.0089	2.0931		2.4575	3.3795	2.6486	2.8384	2.4576	3.3796	2.8387	2.6487	1.4370	1.9796
C6	2.9918	2.7047	3.9375	3.4383	2.4575		1.0896	1.0885	1.0890	2.5288	2.7986	2.7713	3.4690	1.5219	2.1355
H7	4.0189	3.7560	4.9922	4.3349	3.3795	1.0896		1.7682	1.7580	2.7984	2.6275	3.1363	3.7946	2.1497	2.4399
H8	3.2335	2.8278	3.9795	3.9541	2.6486	1.0885	1.7682		1.7714	3.4690	3.7946	3.7625	4.2904	2.1560	2.4880
H9	2.8337	2.2754	3.8328	3.1241	2.8384	1.0890	1.7580	1.7714		2.7715	3.1370	2.5682	3.7625	2.1753	3.0565
C10	2.9908	3.4357	3.9374	2.7041	2.4576	2.5288	2.7984	3.4690	2.7715		1.0896	1.0890	1.0885	1.5219	2.1355
H11	4.0182	4.3328	4.9921	3.7559	3.3796	2.7986	2.6275	3.7946	3.1370	1.0896		1.7580	1.7682	2.1496	2.4396
H12	2.8330	3.1205	3.8331	2.2761	2.8387	2.7713	3.1363	3.7625	2.5682	1.0890	1.7580		1.7714	2.1753	3.0565
H13	3.2317	3.9510	3.9790	2.8250	2.6487	3.4690	3.7946	4.2904	3.7625	1.0885	1.7682	1.7714		2.1560	2.4882
C14	2.4192	2.7348	3.3079	2.7353	1.4370	1.5219	2.1497	2.1560	2.1753	1.5219	2.1496	2.1753	2.1560		1.0905
H15	3.2745	3.6696	3.9884	3.6694	1.9796	2.1355	2.4399	2.4880	3.0565	2.1355	2.4396	3.0565	2.4882	1.0905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.641	H2	C1	H3	108.756
H2	C1	H4	109.181	H2	C1	O5	112.139
H3	C1	H4	108.756	H3	C1	O5	105.722
H4	C1	O5	112.137	O5	C14	C6	112.277
O5	C14	C10	112.285	O5	C14	H15	102.243
C6	C14	C10	112.361	C6	C14	H15	108.530
H7	C6	H8	108.549	H7	C6	H9	107.597
H7	C6	C14	109.693	H8	C6	H9	108.875
H8	C6	C14	110.261	H9	C6	C14	111.775
C10	C14	H15	108.529	H11	C10	H12	107.597
H11	C10	H13	108.546	H11	C10	C14	109.690
H12	C10	H13	108.877	H12	C10	C14	111.776
H13	C10	C14	110.263

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H10O (Propane, 2-methoxy-)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)