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	hartrees
Energy at 0K	-232.769578
Energy at 298.15K	-232.780951
HF Energy	-232.137486
Nuclear repulsion energy	198.612022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3011	39.49
2	A	3253	3005	22.44
3	A	3251	3003	13.65
4	A	3245	2997	78.46
5	A	3238	2991	1.61
6	A	3206	2961	66.29
7	A	3185	2942	13.80
8	A	3169	2927	15.68
9	A	3162	2921	9.81
10	A	3143	2903	37.20
11	A	1614	1491	12.35
12	A	1609	1486	1.26
13	A	1605	1483	2.39
14	A	1595	1473	5.66
15	A	1585	1464	0.46
16	A	1581	1460	0.71
17	A	1571	1451	1.26
18	A	1517	1401	21.84
19	A	1504	1389	22.43
20	A	1484	1370	3.43
21	A	1455	1344	2.71
22	A	1322	1221	123.78
23	A	1294	1195	49.13
24	A	1255	1159	3.92
25	A	1247	1152	3.28
26	A	1215	1122	15.61
27	A	1143	1055	30.54
28	A	997	921	0.01
29	A	987	912	14.30
30	A	974	900	0.19
31	A	835	771	8.36
32	A	577	533	2.40
33	A	436	403	10.98
34	A	386	357	1.37
35	A	325	300	0.81
36	A	285	263	1.79
37	A	278	257	0.06
38	A	194	180	2.51
39	A	48	44	3.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.707	-0.000	0.403
H2	1.575	-0.886	1.026
H3	2.721	-0.002	0.013
H4	1.577	0.888	1.024
O5	0.857	-0.001	-0.716
C6	-1.002	-1.265	0.247
H7	-2.090	-1.320	0.238
H8	-0.609	-2.145	-0.258
H9	-0.680	-1.289	1.287
C10	-1.000	1.266	0.247
H11	-2.088	1.322	0.238
H12	-0.679	1.290	1.287
H13	-0.606	2.145	-0.259
C14	-0.539	0.000	-0.463
H15	-0.966	0.000	-1.466

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0913	1.0862	1.0912	1.4049	2.9934	4.0228	3.2244	2.8536	2.9927	4.0223	2.8530	3.2231	2.4069	3.2609
H2	1.0913		1.7664	1.7738	2.0820	2.7190	3.7739	2.8290	2.3064	3.4458	4.3499	3.1444	3.9494	2.7339	3.6677
H3	1.0862	1.7664		1.7664	2.0015	3.9381	4.9929	3.9686	3.8534	3.9381	4.9930	3.8537	3.9685	3.2943	3.9721
H4	1.0912	1.7738	1.7664		2.0820	3.4479	4.3517	3.9518	3.1473	2.7186	3.7738	2.3070	2.8269	2.7344	3.6676
O5	1.4049	2.0820	2.0015	2.0820		2.4452	3.3664	2.6369	2.8346	2.4453	3.3664	2.8348	2.6369	1.4184	1.9708
C6	2.9934	2.7190	3.9381	3.4479	2.4452		1.0893	1.0884	1.0891	2.5305	2.8060	2.7772	3.4700	1.5227	2.1294
H7	4.0228	3.7739	4.9929	4.3517	3.3664	1.0893		1.7667	1.7571	2.8059	2.6424	3.1467	3.8023	2.1540	2.4309
H8	3.2244	2.8290	3.9686	3.9518	2.6369	1.0884	1.7667		1.7679	3.4700	3.8023	3.7672	4.2901	2.1559	2.4873
H9	2.8536	2.3064	3.8534	3.1473	2.8346	1.0891	1.7571	1.7679		2.7774	3.1471	2.5794	3.7672	2.1786	3.0532
C10	2.9927	3.4458	3.9381	2.7186	2.4453	2.5305	2.8059	3.4700	2.7774		1.0893	1.0891	1.0884	1.5227	2.1294
H11	4.0223	4.3499	4.9930	3.7738	3.3664	2.8060	2.6424	3.8023	3.1471	1.0893		1.7571	1.7667	2.1540	2.4308
H12	2.8530	3.1444	3.8537	2.3070	2.8348	2.7772	3.1467	3.7672	2.5794	1.0891	1.7571		1.7679	2.1786	3.0532
H13	3.2231	3.9494	3.9685	2.8269	2.6369	3.4700	3.8023	4.2901	3.7672	1.0884	1.7667	1.7679		2.1559	2.4875
C14	2.4069	2.7339	3.2943	2.7344	1.4184	1.5227	2.1540	2.1559	2.1786	1.5227	2.1540	2.1786	2.1559		1.0895
H15	3.2609	3.6677	3.9721	3.6676	1.9708	2.1294	2.4309	2.4873	3.0532	2.1294	2.4308	3.0532	2.4875	1.0895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.975	H2	C1	H3	108.430
H2	C1	H4	108.733	H2	C1	O5	112.433
H3	C1	H4	108.431	H3	C1	O5	106.219
H4	C1	O5	112.430	O5	C14	C6	112.439
O5	C14	C10	112.445	O5	C14	H15	102.807
C6	C14	C10	112.391	C6	C14	H15	108.062
H7	C6	H8	108.443	H7	C6	H9	107.534
H7	C6	C14	110.002	H8	C6	H9	108.568
H8	C6	C14	110.200	H9	C6	C14	111.989
C10	C14	H15	108.062	H11	C10	H12	107.534
H11	C10	H13	108.442	H11	C10	C14	110.000
H12	C10	H13	108.568	H12	C10	C14	111.989
H13	C10	C14	110.202

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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