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	hartrees
Energy at 0K	-233.680649
Energy at 298.15K	-233.691721
Nuclear repulsion energy	196.844345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3125	3014	34.30
2	A	3120	3008	23.15
3	A	3119	3007	17.11
4	A	3112	3000	83.21
5	A	3103	2992	0.14
6	A	3056	2946	67.37
7	A	3056	2946	20.49
8	A	3044	2935	16.08
9	A	3037	2928	8.11
10	A	3002	2895	56.13
11	A	1518	1464	14.00
12	A	1513	1459	2.88
13	A	1505	1451	2.11
14	A	1502	1448	7.89
15	A	1490	1436	0.02
16	A	1487	1433	2.92
17	A	1473	1420	0.80
18	A	1419	1368	19.87
19	A	1402	1352	20.21
20	A	1394	1344	3.19
21	A	1362	1313	5.42
22	A	1227	1183	12.94
23	A	1191	1149	116.43
24	A	1178	1136	21.54
25	A	1173	1131	1.95
26	A	1136	1095	18.24
27	A	1059	1021	45.73
28	A	935	902	0.21
29	A	919	886	0.01
30	A	908	875	19.25
31	A	777	749	10.98
32	A	550	530	1.85
33	A	416	401	9.61
34	A	367	354	1.19
35	A	304	293	0.85
36	A	249	241	1.75
37	A	246	238	0.03
38	A	178	172	2.05
39	A	51	49	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.728	-0.000	0.406
H2	1.599	-0.893	1.033
H3	2.747	-0.002	0.009
H4	1.600	0.894	1.031
O5	0.867	-0.001	-0.721
C6	-1.014	-1.275	0.248
H7	-2.109	-1.320	0.252
H8	-0.637	-2.162	-0.269
H9	-0.682	-1.311	1.291
C10	-1.012	1.276	0.247
H11	-2.107	1.323	0.250
H12	-0.681	1.312	1.291
H13	-0.632	2.163	-0.270
C14	-0.547	0.000	-0.463
H15	-0.968	0.000	-1.475

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0988	1.0926	1.0988	1.4181	3.0283	4.0606	3.2746	2.8831	3.0274	4.0601	2.8829	3.2723	2.4355	3.2880
H2	1.0988		1.7777	1.7873	2.0994	2.7549	3.8128	2.8817	2.3328	3.4838	4.3878	3.1818	4.0013	2.7639	3.6985
H3	1.0926	1.7777		1.7778	2.0162	3.9773	5.0368	4.0237	3.8874	3.9772	5.0367	3.8881	4.0225	3.3269	4.0005
H4	1.0988	1.7873	1.7778		2.0993	3.4862	4.3894	4.0046	3.1847	2.7541	3.8126	2.3338	2.8782	2.7643	3.6982
O5	1.4181	2.0994	2.0162	2.0993		2.4696	3.3971	2.6713	2.8573	2.4697	3.3970	2.8579	2.6710	1.4370	1.9845
C6	3.0283	2.7549	3.9773	3.4862	2.4696		1.0955	1.0945	1.0956	2.5501	2.8179	2.8088	3.4967	1.5326	2.1435
H7	4.0606	3.8128	5.0368	4.3894	3.3971	1.0955		1.7744	1.7653	2.8174	2.6427	3.1692	3.8180	2.1664	2.4543
H8	3.2746	2.8817	4.0237	4.0046	2.6713	1.0945	1.7744		1.7777	3.4967	3.8181	3.8087	4.3249	2.1729	2.4980
H9	2.8831	2.3328	3.8874	3.1847	2.8573	1.0956	1.7653	1.7777		2.8093	3.1709	2.6235	3.8088	2.1946	3.0747
C10	3.0274	3.4838	3.9772	2.7541	2.4697	2.5501	2.8174	3.4967	2.8093		1.0955	1.0956	1.0945	1.5326	2.1436
H11	4.0601	4.3878	5.0367	3.8126	3.3970	2.8179	2.6427	3.8181	3.1709	1.0955		1.7653	1.7744	2.1663	2.4539
H12	2.8829	3.1818	3.8881	2.3338	2.8579	2.8088	3.1692	3.8087	2.6235	1.0956	1.7653		1.7778	2.1946	3.0747
H13	3.2723	4.0013	4.0225	2.8782	2.6710	3.4967	3.8180	4.3249	3.8088	1.0945	1.7744	1.7778		2.1729	2.4985
C14	2.4355	2.7639	3.3269	2.7643	1.4370	1.5326	2.1664	2.1729	2.1946	1.5326	2.1663	2.1946	2.1729		1.0961
H15	3.2880	3.6985	4.0005	3.6982	1.9845	2.1435	2.4543	2.4980	3.0747	2.1436	2.4539	3.0747	2.4985	1.0961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	117.079	H2	C1	H3	108.435
H2	C1	H4	108.834	H2	C1	O5	112.425
H3	C1	H4	108.436	H3	C1	O5	106.120
H4	C1	O5	112.421	O5	C14	C6	112.494
O5	C14	C10	112.501	O5	C14	H15	102.311
C6	C14	C10	112.604	C6	C14	H15	108.114
H7	C6	H8	108.238	H7	C6	H9	107.354
H7	C6	C14	109.923	H8	C6	H9	108.526
H8	C6	C14	110.498	H9	C6	C14	112.171
C10	C14	H15	108.116	H11	C10	H12	107.355
H11	C10	H13	108.233	H11	C10	C14	109.922
H12	C10	H13	108.530	H12	C10	C14	112.173
H13	C10	C14	110.498

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	C	-0.238	0.083
2	H	0.125	0.021
3	H	0.145	0.076
4	H	0.126	0.020
5	O	-0.333	-0.522
6	C	-0.494	-0.445
7	H	0.145	0.095
8	H	0.160	0.119
9	H	0.142	0.119
10	C	-0.494	-0.447
11	H	0.145	0.095
12	H	0.142	0.119
13	H	0.160	0.120
14	C	0.142	0.554
15	H	0.128	-0.008

	x	y	z	Total
	-0.697	0.002	1.296	1.471
CHELPG
AIM
ESP	-0.666	0.001	1.335	1.492

	x	y	z
x	8.671	-0.002	0.166
y	-0.002	7.929	-0.002
z	0.166	-0.002	7.162

<r²>	135.717
(<r²>)^1/2	11.650

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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