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	hartrees
Energy at 0K	-233.208032
Energy at 298.15K	-233.200183
Nuclear repulsion energy	198.569343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3287	3287	52.23
2	A	3272	3272	58.01
3	A	3268	3268	21.48
4	A	3265	3265	114.09
5	A	3255	3255	7.55
6	A	3234	3234	82.23
7	A	3227	3227	5.05
8	A	3196	3196	23.28
9	A	3188	3188	15.28
10	A	3177	3177	36.81
11	A	1655	1655	9.27
12	A	1651	1651	1.66
13	A	1647	1647	2.40
14	A	1636	1636	3.77
15	A	1626	1626	0.09
16	A	1621	1621	0.30
17	A	1617	1617	2.43
18	A	1561	1561	22.81
19	A	1545	1545	17.07
20	A	1530	1530	1.82
21	A	1490	1490	4.36
22	A	1363	1363	112.56
23	A	1327	1327	96.97
24	A	1290	1290	5.40
25	A	1285	1285	5.52
26	A	1229	1229	18.78
27	A	1172	1172	42.93
28	A	1011	1011	0.15
29	A	1004	1004	20.40
30	A	995	995	0.01
31	A	840	840	8.72
32	A	591	591	2.14
33	A	446	446	11.17
34	A	390	390	1.11
35	A	325	325	0.88
36	A	282	282	1.79
37	A	280	280	0.03
38	A	192	192	2.78
39	A	52	52	3.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.719	-0.000	0.394
H2	1.597	-0.884	1.019
H3	2.727	-0.002	-0.007
H4	1.599	0.886	1.016
O5	0.855	-0.001	-0.700
C6	-1.009	-1.270	0.245
H7	-2.096	-1.323	0.222
H8	-0.614	-2.151	-0.255
H9	-0.703	-1.301	1.288
C10	-1.007	1.271	0.244
H11	-2.094	1.326	0.221
H12	-0.702	1.302	1.288
H13	-0.611	2.151	-0.256
C14	-0.533	0.000	-0.462
H15	-0.954	0.000	-1.464

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0893	1.0846	1.0893	1.3934	3.0128	4.0413	3.2389	2.8911	3.0118	4.0407	2.8905	3.2370	2.4091	3.2545
H2	1.0893		1.7623	1.7695	2.0698	2.7466	3.8039	2.8499	2.3536	3.4684	4.3759	3.1838	3.9641	2.7413	3.6679
H3	1.0846	1.7623		1.7623	1.9959	3.9533	5.0056	3.9802	3.8897	3.9532	5.0055	3.8900	3.9796	3.2915	3.9582
H4	1.0893	1.7695	1.7623		2.0698	3.4707	4.3777	3.9671	3.1869	2.7458	3.8036	2.3542	2.8469	2.7417	3.6676
O5	1.3934	2.0698	1.9959	2.0698		2.4447	3.3622	2.6414	2.8406	2.4448	3.3622	2.8410	2.6414	1.4082	1.9633
C6	3.0128	2.7466	3.9533	3.4707	2.4447		1.0882	1.0874	1.0881	2.5409	2.8136	2.7923	3.4805	1.5294	2.1295
H7	4.0413	3.8039	5.0056	4.3777	3.3622	1.0882		1.7631	1.7543	2.8133	2.6492	3.1576	3.8086	2.1590	2.4285
H8	3.2389	2.8499	3.9802	3.9671	2.6414	1.0874	1.7631		1.7646	3.4805	3.8087	3.7831	4.3022	2.1624	2.4903
H9	2.8911	2.3536	3.8897	3.1869	2.8406	1.0881	1.7543	1.7646		2.7925	3.1585	2.6029	3.7831	2.1877	3.0544
C10	3.0118	3.4684	3.9532	2.7458	2.4448	2.5409	2.8133	3.4805	2.7925		1.0882	1.0881	1.0874	1.5294	2.1295
H11	4.0407	4.3759	5.0055	3.8036	3.3622	2.8136	2.6492	3.8087	3.1585	1.0882		1.7543	1.7631	2.1590	2.4282
H12	2.8905	3.1838	3.8900	2.3542	2.8410	2.7923	3.1576	3.7831	2.6029	1.0881	1.7543		1.7647	2.1877	3.0544
H13	3.2370	3.9641	3.9796	2.8469	2.6414	3.4805	3.8086	4.3022	3.7831	1.0874	1.7631	1.7647		2.1624	2.4906
C14	2.4091	2.7413	3.2915	2.7417	1.4082	1.5294	2.1590	2.1624	2.1877	1.5294	2.1590	2.1877	2.1624		1.0863
H15	3.2545	3.6679	3.9582	3.6676	1.9633	2.1295	2.4285	2.4903	3.0544	2.1295	2.4282	3.0544	2.4906	1.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	118.614	H2	C1	H3	108.320
H2	C1	H4	108.624	H2	C1	O5	112.385
H3	C1	H4	108.320	H3	C1	O5	106.646
H4	C1	O5	112.383	O5	C14	C6	112.587
O5	C14	C10	112.596	O5	C14	H15	103.067
C6	C14	C10	112.338	C6	C14	H15	107.799
H7	C6	H8	108.270	H7	C6	H9	107.433
H7	C6	C14	109.988	H8	C6	H9	108.416
H8	C6	C14	110.308	H9	C6	C14	112.299
C10	C14	H15	107.799	H11	C10	H12	107.433
H11	C10	H13	108.267	H11	C10	C14	109.987
H12	C10	H13	108.418	H12	C10	C14	112.299
H13	C10	C14	110.309

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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