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	hartrees
Energy at 0K	-233.627352
Energy at 298.15K	-233.638336
Nuclear repulsion energy	194.543945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3034	40.92
2	A	3145	3023	44.06
3	A	3140	3018	26.34
4	A	3135	3013	115.66
5	A	3123	3002	0.41
6	A	3088	2968	67.81
7	A	3088	2968	22.41
8	A	3045	2927	20.20
9	A	3039	2921	16.96
10	A	3013	2896	56.51
11	A	1531	1471	18.81
12	A	1526	1467	9.71
13	A	1521	1462	1.78
14	A	1514	1456	12.32
15	A	1508	1450	0.59
16	A	1503	1445	6.10
17	A	1479	1422	0.55
18	A	1435	1379	20.17
19	A	1419	1364	29.48
20	A	1393	1339	3.30
21	A	1368	1315	7.23
22	A	1217	1170	4.16
23	A	1188	1142	96.73
24	A	1181	1135	24.03
25	A	1158	1113	24.28
26	A	1147	1103	1.54
27	A	1027	988	40.50
28	A	953	916	0.37
29	A	933	896	1.01
30	A	894	859	5.55
31	A	750	721	11.84
32	A	544	523	2.84
33	A	402	386	11.94
34	A	362	348	2.66
35	A	289	278	1.35
36	A	233	224	0.01
37	A	230	222	2.36
38	A	169	162	1.58
39	A	74	71	6.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.765	-0.000	0.414
H2	1.634	-0.896	1.040
H3	2.778	-0.001	0.001
H4	1.635	0.897	1.038
O5	0.876	-0.001	-0.738
C6	-1.028	-1.283	0.254
H7	-2.124	-1.340	0.262
H8	-0.641	-2.168	-0.265
H9	-0.686	-1.311	1.297
C10	-1.027	1.284	0.253
H11	-2.123	1.342	0.260
H12	-0.686	1.311	1.297
H13	-0.637	2.168	-0.265
C14	-0.572	0.000	-0.467
H15	-0.988	0.000	-1.482

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1004	1.0938	1.1004	1.4546	3.0773	4.1161	3.3085	2.9164	3.0766	4.1159	2.9167	3.3065	2.4971	3.3427
H2	1.1004		1.7852	1.7922	2.1297	2.8024	3.8636	2.9147	2.3711	3.5280	4.4420	3.2125	4.0310	2.8176	3.7469
H3	1.0938	1.7852		1.7852	2.0404	4.0237	5.0883	4.0562	3.9235	4.0234	5.0882	3.9244	4.0548	3.3822	4.0479
H4	1.1004	1.7922	1.7852		2.1297	3.5293	4.4425	4.0335	3.2138	2.8017	3.8635	2.3722	2.9118	2.8177	3.7466
O5	1.4546	2.1297	2.0404	2.1297		2.5005	3.4343	2.6874	2.8806	2.5006	3.4343	2.8814	2.6869	1.4729	2.0075
C6	3.0773	2.8024	4.0237	3.5293	2.5005		1.0980	1.0966	1.0979	2.5666	2.8445	2.8167	3.5117	1.5408	2.1588
H7	4.1161	3.8636	5.0883	4.4425	3.4343	1.0980		1.7791	1.7720	2.8437	2.6819	3.1884	3.8463	2.1764	2.4751
H8	3.3085	2.9147	4.0562	4.0335	2.6874	1.0966	1.7791		1.7819	3.5118	3.8465	3.8140	4.3365	2.1787	2.5107
H9	2.9164	2.3711	3.9235	3.2138	2.8806	1.0979	1.7720	1.7819		2.8173	3.1905	2.6223	3.8140	2.2009	3.0874
C10	3.0766	3.5280	4.0234	2.8017	2.5006	2.5666	2.8437	3.5118	2.8173		1.0980	1.0979	1.0966	1.5407	2.1588
H11	4.1159	4.4420	5.0882	3.8635	3.4343	2.8445	2.6819	3.8465	3.1905	1.0980		1.7720	1.7790	2.1764	2.4745
H12	2.9167	3.2125	3.9244	2.3722	2.8814	2.8167	3.1884	3.8140	2.6223	1.0979	1.7720		1.7820	2.2009	3.0874
H13	3.3065	4.0310	4.0548	2.9118	2.6869	3.5117	3.8463	4.3365	3.8140	1.0966	1.7790	1.7820		2.1787	2.5113
C14	2.4971	2.8176	3.3822	2.8177	1.4729	1.5408	2.1764	2.1787	2.2009	1.5407	2.1764	2.2009	2.1787		1.0969
H15	3.3427	3.7469	4.0479	3.7466	2.0075	2.1588	2.4751	2.5107	3.0874	2.1588	2.4745	3.0874	2.5113	1.0969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	117.067	H2	C1	H3	108.894
H2	C1	H4	109.042	H2	C1	O5	112.185
H3	C1	H4	108.894	H3	C1	O5	105.509
H4	C1	O5	112.180	O5	C14	C6	112.118
O5	C14	C10	112.123	O5	C14	H15	101.738
C6	C14	C10	112.796	C6	C14	H15	108.689
H7	C6	H8	108.325	H7	C6	H9	107.603
H7	C6	C14	110.003	H8	C6	H9	108.584
H8	C6	C14	110.264	H9	C6	C14	111.953
C10	C14	H15	108.695	H11	C10	H12	107.602
H11	C10	H13	108.315	H11	C10	C14	110.003
H12	C10	H13	108.592	H12	C10	C14	111.956
H13	C10	C14	110.264

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

using model chemistry: B3LYP/LANL2DZ

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	-0.466
2	H	0.193
3	H	0.221
4	H	0.193
5	O	-0.320
6	C	-0.651
7	H	0.197
8	H	0.221
9	H	0.194
10	C	-0.651
11	H	0.197
12	H	0.194
13	H	0.221
14	C	0.061
15	H	0.196

	x	y	z	Total
	-0.782	0.002	1.667	1.841
CHELPG
AIM
ESP

	x	y	z
x	7.617	-0.000	0.172
y	-0.000	6.642	-0.001
z	0.172	-0.001	6.124

<r²>	137.836
(<r²>)^1/2	11.740

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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