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	hartrees
Energy at 0K	-230.635063
Energy at 298.15K	-230.646111
Nuclear repulsion energy	194.814811

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3520	3109	2.03
2	A	3519	3107	0.03
3	A	3513	3102	0.61
4	A	3511	3101	0.16
5	A	3460	3055	1.50
6	A	3413	3013	11.50
7	A	3361	2968	3.97
8	A	3340	2949	0.48
9	A	3340	2949	0.23
10	A	3266	2884	12.92
11	A	1702	1503	2.38
12	A	1700	1501	0.35
13	A	1684	1487	9.98
14	A	1676	1480	3.27
15	A	1673	1478	0.09
16	A	1665	1470	3.33
17	A	1610	1422	2.97
18	A	1566	1382	4.64
19	A	1552	1370	4.63
20	A	1488	1314	22.40
21	A	1467	1295	10.88
22	A	1306	1153	50.87
23	A	1301	1148	3.47
24	A	1239	1094	8.11
25	A	1213	1071	9.43
26	A	1199	1059	7.57
27	A	1142	1008	1.42
28	A	1024	905	0.03
29	A	1004	887	1.41
30	A	985	870	1.17
31	A	840	741	1.39
32	A	599	529	0.53
33	A	407	360	4.78
34	A	398	351	0.97
35	A	347	307	0.10
36	A	339	299	2.23
37	A	233	206	0.01
38	A	201	178	0.28
39	A	87	77	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.685	-0.000	-0.455
H2	-1.504	-0.896	-1.081
H3	-2.746	-0.001	-0.151
H4	-1.505	0.897	-1.080
O5	-0.912	-0.000	0.782
C6	1.014	-1.283	-0.253
H7	2.110	-1.331	-0.216
H8	0.609	-2.180	0.232
H9	0.707	-1.281	-1.306
C10	1.014	1.283	-0.253
H11	2.110	1.332	-0.216
H12	0.707	1.281	-1.306
H13	0.608	2.180	0.233
C14	0.526	0.000	0.484
H15	0.983	0.000	1.496

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1079	1.1039	1.1079	1.4587	2.9951	4.0286	3.2380	2.8434	2.9948	4.0284	2.8432	3.2374	2.4022	3.3048
H2	1.1079		1.7911	1.7936	2.1504	2.6789	3.7417	2.7995	2.2557	3.4317	4.3330	3.1114	3.9561	2.7159	3.6916
H3	1.1039	1.7911		1.7911	2.0575	3.9740	5.0354	4.0188	3.8594	3.9740	5.0355	3.8596	4.0186	3.3332	4.0763
H4	1.1079	1.7936	1.7911		2.1504	3.4326	4.3337	3.9572	3.1126	2.6788	3.7418	2.2561	2.7985	2.7162	3.6915
O5	1.4587	2.1504	2.0575	2.1504		2.5356	3.4502	2.7142	2.9367	2.5356	3.4502	2.9368	2.7142	1.4690	2.0250
C6	2.9951	2.6789	3.9740	3.4326	2.5356		1.0977	1.0978	1.0969	2.5664	2.8356	2.7889	3.5207	1.5584	2.1694
H7	4.0286	3.7417	5.0354	4.3337	3.4502	1.0977		1.7822	1.7775	2.8355	2.6634	3.1595	3.8457	2.1845	2.4441
H8	3.2380	2.7995	4.0188	3.9572	2.7142	1.0978	1.7822		1.7849	3.5207	3.8457	3.7891	4.3602	2.1961	2.5472
H9	2.8434	2.2557	3.8594	3.1126	2.9367	1.0969	1.7775	1.7849		2.7891	3.1599	2.5621	3.7891	2.2091	3.0932
C10	2.9948	3.4317	3.9740	2.6788	2.5356	2.5664	2.8355	3.5207	2.7891		1.0977	1.0969	1.0978	1.5584	2.1694
H11	4.0284	4.3330	5.0355	3.7418	3.4502	2.8356	2.6634	3.8457	3.1599	1.0977		1.7775	1.7822	2.1845	2.4440
H12	2.8432	3.1114	3.8596	2.2561	2.9368	2.7889	3.1595	3.7891	2.5621	1.0969	1.7775		1.7849	2.2091	3.0932
H13	3.2374	3.9561	4.0186	2.7985	2.7142	3.5207	3.8457	4.3602	3.7891	1.0978	1.7822	1.7849		2.1961	2.5473
C14	2.4022	2.7159	3.3332	2.7162	1.4690	1.5584	2.1845	2.1961	2.2091	1.5584	2.1845	2.2091	2.1961		1.1095
H15	3.3048	3.6916	4.0763	3.6915	2.0250	2.1694	2.4441	2.5472	3.0932	2.1694	2.4440	3.0932	2.5473	1.1095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	110.273	H2	C1	H3	108.153
H2	C1	H4	108.085	H2	C1	O5	113.120
H3	C1	H4	108.153	H3	C1	O5	105.989
H4	C1	O5	113.118	O5	C14	C6	113.728
O5	C14	C10	113.732	O5	C14	H15	102.611
C6	C14	C10	110.853	C6	C14	H15	107.612
H7	C6	H8	108.539	H7	C6	H9	108.189
H7	C6	C14	109.441	H8	C6	H9	108.842
H8	C6	C14	110.339	H9	C6	C14	111.419
C10	C14	H15	107.613	H11	C10	H12	108.189
H11	C10	H13	108.539	H11	C10	C14	109.440
H12	C10	H13	108.842	H12	C10	C14	111.420
H13	C10	C14	110.340

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

using model chemistry: B1B95/STO-3G

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	-0.139
2	H	0.071
3	H	0.084
4	H	0.071
5	O	-0.197
6	C	-0.238
7	H	0.079
8	H	0.082
9	H	0.075
10	C	-0.238
11	H	0.079
12	H	0.075
13	H	0.082
14	C	0.035
15	H	0.078

	x	y	z	Total
	0.606	0.001	-1.074	1.233
CHELPG
AIM
ESP

	x	y	z
x	4.401	0.000	0.268
y	0.000	3.421	0.000
z	0.268	0.000	3.339

<r²>	134.701
(<r²>)^1/2	11.606

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

using model chemistry: B1B95/STO-3G

States and conformations

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