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	hartrees
Energy at 0K	-232.937246
Energy at 298.15K	-232.948478
HF Energy	-232.184135
Nuclear repulsion energy	198.100474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3028	32.06
2	A	3178	3020	23.96
3	A	3177	3019	10.73
4	A	3172	3014	61.59
5	A	3166	3008	1.08
6	A	3121	2966	63.43
7	A	3110	2956	15.31
8	A	3082	2929	11.09
9	A	3077	2924	10.64
10	A	3051	2899	42.44
11	A	1558	1481	16.81
12	A	1552	1475	1.85
13	A	1547	1470	3.36
14	A	1537	1461	10.55
15	A	1525	1449	2.12
16	A	1520	1445	0.96
17	A	1511	1436	0.61
18	A	1447	1375	23.93
19	A	1431	1360	30.85
20	A	1424	1353	0.96
21	A	1390	1321	2.38
22	A	1257	1195	37.10
23	A	1231	1170	102.22
24	A	1207	1147	5.51
25	A	1202	1142	1.70
26	A	1171	1113	16.09
27	A	1089	1034	32.36
28	A	955	908	0.02
29	A	945	898	13.38
30	A	934	887	0.26
31	A	804	764	8.87
32	A	555	528	2.03
33	A	424	403	9.99
34	A	376	357	1.21
35	A	322	306	0.68
36	A	284	270	1.91
37	A	272	259	0.09
38	A	188	178	1.88
39	A	33	31	3.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.680	-0.000	0.416
H2	1.530	-0.891	1.038
H3	2.706	-0.001	0.050
H4	1.531	0.892	1.036
O5	0.862	-0.001	-0.734
C6	-0.991	-1.264	0.250
H7	-2.082	-1.328	0.247
H8	-0.590	-2.146	-0.256
H9	-0.661	-1.279	1.292
C10	-0.990	1.265	0.249
H11	-2.081	1.330	0.246
H12	-0.660	1.280	1.291
H13	-0.588	2.146	-0.256
C14	-0.539	0.000	-0.472
H15	-0.969	0.000	-1.478

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0965	1.0895	1.0965	1.4111	2.9594	3.9933	3.1952	2.8073	2.9588	3.9928	2.8068	3.1942	2.3897	3.2564
H2	1.0965		1.7750	1.7831	2.0921	2.6671	3.7234	2.7827	2.2391	3.4084	4.3125	3.0938	3.9223	2.7113	3.6560
H3	1.0895	1.7750		1.7750	2.0031	3.9116	4.9726	3.9443	3.8091	3.9115	4.9725	3.8092	3.9440	3.2863	3.9797
H4	1.0965	1.7831	1.7750		2.0920	3.4101	4.3138	3.9241	3.0960	2.6667	3.7233	2.2395	2.7810	2.7116	3.6559
O5	1.4111	2.0921	2.0031	2.0920		2.4494	3.3759	2.6346	2.8387	2.4494	3.3759	2.8389	2.6346	1.4255	1.9767
C6	2.9594	2.6671	3.9116	3.4101	2.4494		1.0934	1.0923	1.0930	2.5296	2.8143	2.7693	3.4714	1.5245	2.1414
H7	3.9933	3.7234	4.9726	4.3138	3.3759	1.0934		1.7742	1.7649	2.8143	2.6584	3.1493	3.8154	2.1596	2.4455
H8	3.1952	2.7827	3.9443	3.9241	2.6346	1.0923	1.7742		1.7751	3.4714	3.8154	3.7599	4.2920	2.1574	2.4984
H9	2.8073	2.2391	3.8091	3.0960	2.8387	1.0930	1.7649	1.7751		2.7694	3.1496	2.5596	3.7599	2.1822	3.0666
C10	2.9588	3.4084	3.9115	2.6667	2.4494	2.5296	2.8143	3.4714	2.7694		1.0934	1.0930	1.0923	1.5245	2.1414
H11	3.9928	4.3125	4.9725	3.7233	3.3759	2.8143	2.6584	3.8154	3.1496	1.0934		1.7649	1.7742	2.1595	2.4454
H12	2.8068	3.0938	3.8092	2.2395	2.8389	2.7693	3.1493	3.7599	2.5596	1.0930	1.7649		1.7751	2.1822	3.0666
H13	3.1942	3.9223	3.9440	2.7810	2.6346	3.4714	3.8154	4.2920	3.7599	1.0923	1.7742	1.7751		2.1574	2.4985
C14	2.3897	2.7113	3.2863	2.7116	1.4255	1.5245	2.1596	2.1574	2.1822	1.5245	2.1595	2.1822	2.1574		1.0944
H15	3.2564	3.6560	3.9797	3.6559	1.9767	2.1414	2.4455	2.4984	3.0666	2.1414	2.4454	3.0666	2.4985	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	114.798	H2	C1	H3	108.581
H2	C1	H4	108.803	H2	C1	O5	112.484
H3	C1	H4	108.582	H3	C1	O5	105.744
H4	C1	O5	112.482	O5	C14	C6	112.216
O5	C14	C10	112.219	O5	C14	H15	102.540
C6	C14	C10	112.132	C6	C14	H15	108.589
H7	C6	H8	108.525	H7	C6	H9	107.648
H7	C6	C14	110.073	H8	C6	H9	108.637
H8	C6	C14	109.964	H9	C6	C14	111.902
C10	C14	H15	108.589	H11	C10	H12	107.648
H11	C10	H13	108.524	H11	C10	C14	110.072
H12	C10	H13	108.637	H12	C10	C14	111.902
H13	C10	C14	109.966

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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