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	hartrees
Energy at 0K	-232.424592
Energy at 298.15K	-232.435643
Nuclear repulsion energy	199.405311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3090	3032	14.85
2	A	3089	3031	7.41
3	A	3074	3016	32.34
4	A	3069	3011	1.51
5	A	3068	3011	21.82
6	A	2990	2934	18.17
7	A	2986	2930	19.58
8	A	2980	2924	8.55
9	A	2965	2910	45.49
10	A	2914	2860	51.96
11	A	1461	1433	12.23
12	A	1452	1425	5.73
13	A	1441	1414	3.41
14	A	1438	1411	9.95
15	A	1420	1394	0.17
16	A	1414	1388	1.91
17	A	1407	1381	2.07
18	A	1356	1331	28.24
19	A	1342	1317	39.34
20	A	1335	1310	4.49
21	A	1298	1274	0.13
22	A	1213	1190	144.83
23	A	1181	1159	20.94
24	A	1142	1121	6.34
25	A	1142	1120	0.37
26	A	1131	1110	11.21
27	A	1074	1054	10.72
28	A	921	904	8.73
29	A	905	888	0.15
30	A	880	863	1.59
31	A	805	790	6.76
32	A	533	523	2.83
33	A	410	403	9.09
34	A	357	350	1.66
35	A	319	313	0.26
36	A	271	266	1.69
37	A	246	241	0.19
38	A	183	180	1.29
39	A	53	52	2.62

Atom	x (Å)	y (Å)	z (Å)
C1	1.665	-0.000	0.407
H2	1.516	-0.897	1.046
H3	2.709	-0.002	0.058
H4	1.518	0.898	1.044
O5	0.857	-0.001	-0.729
C6	-0.983	-1.253	0.247
H7	-2.083	-1.307	0.276
H8	-0.603	-2.151	-0.266
H9	-0.627	-1.271	1.292
C10	-0.982	1.254	0.246
H11	-2.082	1.310	0.275
H12	-0.627	1.271	1.292
H13	-0.600	2.151	-0.266
C14	-0.533	0.000	-0.471
H15	-0.979	0.000	-1.485

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1109	1.1014	1.1109	1.3944	2.9335	3.9717	3.1970	2.7663	2.9329	3.9713	2.7660	3.1956	2.3670	3.2510
H2	1.1109		1.7894	1.7948	2.0951	2.6478	3.7038	2.7899	2.1899	3.3915	4.2905	3.0582	3.9358	2.7030	3.6653
H3	1.1014	1.7894		1.7894	2.0128	3.9031	4.9722	3.9616	3.7775	3.9031	4.9722	3.7779	3.9612	3.2854	3.9979
H4	1.1109	1.7948	1.7894		2.0950	3.3934	4.2920	3.9381	3.0607	2.6475	3.7038	2.1907	2.7877	2.7034	3.6652
O5	1.3944	2.0951	2.0128	2.0950		2.4300	3.3708	2.6399	2.8111	2.4301	3.3708	2.8115	2.6398	1.4138	1.9852
C6	2.9335	2.6478	3.9031	3.3934	2.4300		1.1021	1.1020	1.1043	2.5064	2.7882	2.7551	3.4639	1.5124	2.1372
H7	3.9717	3.7038	4.9722	4.2920	3.3708	1.1021		1.7884	1.7758	2.7880	2.6168	3.1310	3.8023	2.1610	2.4552
H8	3.1970	2.7899	3.9616	3.9381	2.6399	1.1020	1.7884		1.7895	3.4639	3.8023	3.7604	4.3026	2.1621	2.5011
H9	2.7663	2.1899	3.7775	3.0607	2.8111	1.1043	1.7758	1.7895		2.7553	3.1318	2.5422	3.7604	2.1756	3.0739
C10	2.9329	3.3915	3.9031	2.6475	2.4301	2.5064	2.7880	3.4639	2.7553		1.1021	1.1043	1.1020	1.5124	2.1371
H11	3.9713	4.2905	4.9722	3.7038	3.3708	2.7882	2.6168	3.8023	3.1318	1.1021		1.7758	1.7883	2.1610	2.4550
H12	2.7660	3.0582	3.7779	2.1907	2.8115	2.7551	3.1310	3.7604	2.5422	1.1043	1.7758		1.7895	2.1756	3.0739
H13	3.1956	3.9358	3.9612	2.7877	2.6398	3.4639	3.8023	4.3026	3.7604	1.1020	1.7883	1.7895		2.1622	2.5013
C14	2.3670	2.7030	3.2854	2.7034	1.4138	1.5124	2.1610	2.1621	2.1756	1.5124	2.1610	2.1756	2.1622		1.1072
H15	3.2510	3.6653	3.9979	3.6652	1.9852	2.1372	2.4552	2.5011	3.0739	2.1371	2.4550	3.0739	2.5013	1.1072

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	114.891	H2	C1	H3	107.965
H2	C1	H4	107.764	H2	C1	O5	113.006
H3	C1	H4	107.967	H3	C1	O5	106.916
H4	C1	O5	113.005	O5	C14	C6	112.244
O5	C14	C10	112.250	O5	C14	H15	103.224
C6	C14	C10	111.917	C6	C14	H15	108.350
H7	C6	H8	108.459	H7	C6	H9	107.188
H7	C6	C14	110.513	H8	C6	H9	108.410
H8	C6	C14	110.607	H9	C6	C14	111.541
C10	C14	H15	108.349	H11	C10	H12	107.189
H11	C10	H13	108.457	H11	C10	C14	110.511
H12	C10	H13	108.410	H12	C10	C14	111.543
H13	C10	C14	110.608

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.203
2	H	0.117
3	H	0.149
4	H	0.117
5	O	-0.393
6	C	-0.431
7	H	0.139
8	H	0.151
9	H	0.134
10	C	-0.431
11	H	0.139
12	H	0.134
13	H	0.151
14	C	0.095
15	H	0.131

	x	y	z	Total
	-0.618	0.001	1.063	1.229
CHELPG
AIM
ESP

	x	y	z
x	8.102	0.000	0.286
y	0.000	7.215	-0.000
z	0.286	-0.000	6.583

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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