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	hartrees
Energy at 0K	-232.863366
Energy at 298.15K	-232.874623
HF Energy	-232.136191
Nuclear repulsion energy	197.952305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3027	37.44
2	A	3209	3023	8.61
3	A	3208	3023	9.64
4	A	3200	3015	55.05
5	A	3195	3010	1.29
6	A	3152	2970	57.68
7	A	3123	2942	18.70
8	A	3111	2931	9.28
9	A	3107	2927	7.56
10	A	3080	2902	38.66
11	A	1580	1488	14.28
12	A	1574	1483	1.88
13	A	1570	1480	1.88
14	A	1561	1471	6.18
15	A	1550	1460	0.22
16	A	1547	1458	1.81
17	A	1526	1438	0.59
18	A	1469	1384	17.73
19	A	1455	1371	23.12
20	A	1434	1351	4.24
21	A	1414	1332	2.59
22	A	1266	1193	34.42
23	A	1245	1173	103.48
24	A	1221	1150	4.25
25	A	1208	1138	1.45
26	A	1188	1120	14.90
27	A	1096	1033	34.32
28	A	972	916	0.03
29	A	951	896	11.16
30	A	950	895	0.36
31	A	808	762	9.10
32	A	558	526	2.44
33	A	422	398	10.18
34	A	378	356	1.53
35	A	321	303	0.65
36	A	286	269	1.67
37	A	276	260	0.10
38	A	195	184	2.26
39	A	40	37	2.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.702	-0.000	0.412
H2	1.563	-0.891	1.036
H3	2.723	-0.002	0.028
H4	1.565	0.892	1.034
O5	0.863	-0.001	-0.731
C6	-1.001	-1.265	0.249
H7	-2.093	-1.323	0.248
H8	-0.605	-2.147	-0.260
H9	-0.670	-1.284	1.291
C10	-0.999	1.266	0.249
H11	-2.091	1.326	0.247
H12	-0.669	1.284	1.291
H13	-0.602	2.148	-0.261
C14	-0.545	0.000	-0.466
H15	-0.974	0.000	-1.473

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0963	1.0906	1.0963	1.4181	2.9886	4.0225	3.2223	2.8368	2.9879	4.0220	2.8362	3.2210	2.4124	3.2737
H2	1.0963		1.7756	1.7828	2.0987	2.7076	3.7648	2.8209	2.2816	3.4403	4.3460	3.1267	3.9496	2.7370	3.6779
H3	1.0906	1.7756		1.7756	2.0089	3.9383	4.9987	3.9699	3.8408	3.9383	4.9988	3.8410	3.9697	3.3049	3.9903
H4	1.0963	1.7828	1.7756		2.0987	3.4424	4.3478	3.9520	3.1295	2.7072	3.7647	2.2822	2.8189	2.7375	3.6778
O5	1.4181	2.0987	2.0089	2.0987		2.4561	3.3829	2.6426	2.8433	2.4561	3.3830	2.8435	2.6426	1.4327	1.9814
C6	2.9886	2.7076	3.9383	3.4424	2.4561		1.0939	1.0927	1.0932	2.5312	2.8110	2.7739	3.4735	1.5229	2.1372
H7	4.0225	3.7648	4.9987	4.3478	3.3829	1.0939		1.7752	1.7648	2.8109	2.6489	3.1489	3.8115	2.1579	2.4422
H8	3.2223	2.8209	3.9699	3.9520	2.6426	1.0927	1.7752		1.7764	3.4734	3.8115	3.7662	4.2948	2.1580	2.4939
H9	2.8368	2.2816	3.8408	3.1295	2.8433	1.0932	1.7648	1.7764		2.7741	3.1493	2.5680	3.7663	2.1792	3.0628
C10	2.9879	3.4403	3.9383	2.7072	2.4561	2.5312	2.8109	3.4734	2.7741		1.0939	1.0932	1.0927	1.5229	2.1372
H11	4.0220	4.3460	4.9988	3.7647	3.3830	2.8110	2.6489	3.8115	3.1493	1.0939		1.7648	1.7752	2.1578	2.4421
H12	2.8362	3.1267	3.8410	2.2822	2.8435	2.7739	3.1489	3.7662	2.5680	1.0932	1.7648		1.7764	2.1792	3.0628
H13	3.2210	3.9496	3.9697	2.8189	2.6426	3.4735	3.8115	4.2948	3.7663	1.0927	1.7752	1.7764		2.1580	2.4940
C14	2.4124	2.7370	3.3049	2.7375	1.4327	1.5229	2.1579	2.1580	2.1792	1.5229	2.1578	2.1792	2.1580		1.0952
H15	3.2737	3.6779	3.9903	3.6778	1.9814	2.1372	2.4422	2.4939	3.0628	2.1372	2.4421	3.0628	2.4940	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.602	H2	C1	H3	108.562
H2	C1	H4	108.805	H2	C1	O5	112.540
H3	C1	H4	108.562	H3	C1	O5	105.661
H4	C1	O5	112.537	O5	C14	C6	112.364
O5	C14	C10	112.370	O5	C14	H15	102.396
C6	C14	C10	112.415	C6	C14	H15	108.330
H7	C6	H8	108.555	H7	C6	H9	107.592
H7	C6	C14	110.022	H8	C6	H9	108.717
H8	C6	C14	110.098	H9	C6	C14	111.766
C10	C14	H15	108.330	H11	C10	H12	107.592
H11	C10	H13	108.554	H11	C10	C14	110.020
H12	C10	H13	108.718	H12	C10	C14	111.766
H13	C10	C14	110.100

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

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

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

States and conformations

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