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	hartrees
Energy at 0K	-44.517687
Energy at 298.15K	-44.528634
Nuclear repulsion energy	112.403100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3045	62.05
2	A	3133	3034	67.81
3	A	3126	3028	33.50
4	A	3122	3024	154.27
5	A	3110	3012	2.01
6	A	3078	2981	5.08
7	A	3078	2980	106.58
8	A	3037	2941	28.28
9	A	3032	2936	21.30
10	A	3003	2908	67.12
11	A	1519	1471	13.33
12	A	1511	1464	13.45
13	A	1508	1460	1.60
14	A	1503	1455	7.54
15	A	1496	1449	0.04
16	A	1491	1444	4.48
17	A	1470	1423	0.07
18	A	1424	1379	16.27
19	A	1410	1365	21.55
20	A	1370	1327	4.73
21	A	1358	1315	8.45
22	A	1207	1169	6.75
23	A	1178	1140	91.87
24	A	1170	1133	30.46
25	A	1148	1112	19.73
26	A	1137	1101	4.53
27	A	1021	988	40.52
28	A	946	916	0.40
29	A	923	894	0.88
30	A	888	860	6.73
31	A	745	722	11.60
32	A	535	518	2.31
33	A	395	382	12.40
34	A	355	344	2.35
35	A	287	278	1.29
36	A	235	228	2.27
37	A	233	225	0.00
38	A	175	169	1.93
39	A	64	62	6.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.775	-0.000	0.386
H2	1.643	-0.902	1.015
H3	2.793	-0.001	-0.030
H4	1.644	0.903	1.013
O5	0.880	-0.001	-0.770
C6	-1.030	-1.291	0.247
H7	-2.134	-1.349	0.260
H8	-0.642	-2.184	-0.273
H9	-0.683	-1.313	1.295
C10	-1.029	1.292	0.246
H11	-2.133	1.351	0.259
H12	-0.683	1.313	1.295
H13	-0.640	2.184	-0.273
C14	-0.577	0.000	-0.488
H15	-1.001	0.000	-1.505

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1071	1.0999	1.1071	1.4624	3.0908	4.1366	3.3229	2.9310	3.0904	4.1363	2.9310	3.3217	2.5086	3.3591
H2	1.1071		1.7959	1.8045	2.1405	2.8083	3.8773	2.9192	2.3788	3.5417	4.4611	3.2241	4.0486	2.8282	3.7626
H3	1.0999	1.7959		1.7959	2.0513	4.0442	5.1158	4.0767	3.9446	4.0442	5.1158	3.9451	4.0761	3.4005	4.0708
H4	1.1071	1.8045	1.7959		2.1404	3.5429	4.4619	4.0503	3.2255	2.8080	3.8773	2.3795	2.9173	2.8284	3.7624
O5	1.4624	2.1405	2.0513	2.1404		2.5194	3.4583	2.7071	2.9036	2.5195	3.4583	2.9041	2.7069	1.4835	2.0194
C6	3.0908	2.8083	4.0442	3.5429	2.5194		1.1053	1.1032	1.1046	2.5835	2.8630	2.8291	3.5356	1.5534	2.1770
H7	4.1366	3.8773	5.1158	4.4619	3.4583	1.1053		1.7907	1.7826	2.8627	2.6996	3.2038	3.8726	2.1916	2.4937
H8	3.3229	2.9192	4.0767	4.0503	2.7071	1.1032	1.7907		1.7942	3.5356	3.8727	3.8327	4.3677	2.1953	2.5333
H9	2.9310	2.3788	3.9446	3.2255	2.9036	1.1046	1.7826	1.7942		2.8294	3.2048	2.6262	3.8327	2.2169	3.1095
C10	3.0904	3.5417	4.0442	2.8080	2.5195	2.5835	2.8627	3.5356	2.8294		1.1053	1.1046	1.1032	1.5534	2.1769
H11	4.1363	4.4611	5.1158	3.8773	3.4583	2.8630	2.6996	3.8727	3.2048	1.1053		1.7826	1.7907	2.1915	2.4934
H12	2.9310	3.2241	3.9451	2.3795	2.9041	2.8291	3.2038	3.8327	2.6262	1.1046	1.7826		1.7942	2.2169	3.1095
H13	3.3217	4.0486	4.0761	2.9173	2.7069	3.5356	3.8726	4.3677	3.8327	1.1032	1.7907	1.7942		2.1953	2.5335
C14	2.5086	2.8282	3.4005	2.8284	1.4835	1.5534	2.1916	2.1953	2.2169	1.5534	2.1915	2.2169	2.1953		1.1026
H15	3.3591	3.7626	4.0708	3.7624	2.0194	2.1770	2.4937	2.5333	3.1095	2.1769	2.4934	3.1095	2.5335	1.1026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	116.763	H2	C1	H3	108.927
H2	C1	H4	109.177	H2	C1	O5	112.086
H3	C1	H4	108.927	H3	C1	O5	105.502
H4	C1	O5	112.085	O5	C14	C6	112.095
O5	C14	C10	112.101	O5	C14	H15	101.666
C6	C14	C10	112.518	C6	C14	H15	108.914
H7	C6	H8	108.358	H7	C6	H9	107.540
H7	C6	C14	109.889	H8	C6	H9	108.714
H8	C6	C14	110.304	H9	C6	C14	111.929
C10	C14	H15	108.913	H11	C10	H12	107.540
H11	C10	H13	108.356	H11	C10	C14	109.887
H12	C10	H13	108.715	H12	C10	C14	111.930
H13	C10	C14	110.305

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

using model chemistry: B3LYP/CEP-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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Number	Element	Mulliken
1	C	-0.417
2	H	0.157
3	H	0.208
4	H	0.157
5	O	-0.274
6	C	-0.463
7	H	0.141
8	H	0.177
9	H	0.135
10	C	-0.463
11	H	0.141
12	H	0.135
13	H	0.177
14	C	0.007
15	H	0.181

	x	y	z	Total
	-0.829	0.002	1.761	1.946
CHELPG
AIM
ESP

	x	y	z
x	7.631	-0.002	0.173
y	-0.002	6.748	0.002
z	0.173	0.002	6.116

<r²>	117.629
(<r²>)^1/2	10.846

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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