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	hartrees
Energy at 0K	-232.257788
Energy at 298.15K	-232.268691
Nuclear repulsion energy	193.351611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3051	3031	40.08
2	A	3048	3028	18.04
3	A	3042	3023	41.55
4	A	3037	3018	52.03
5	A	3031	3011	0.01
6	A	2983	2963	14.98
7	A	2981	2962	7.09
8	A	2977	2957	34.37
9	A	2959	2940	53.32
10	A	2924	2905	45.80
11	A	1545	1535	18.05
12	A	1535	1525	1.21
13	A	1527	1517	7.65
14	A	1525	1515	0.78
15	A	1514	1504	0.20
16	A	1508	1498	3.53
17	A	1461	1451	1.49
18	A	1415	1406	7.35
19	A	1403	1393	9.01
20	A	1352	1343	10.61
21	A	1346	1337	9.51
22	A	1191	1183	1.36
23	A	1161	1153	35.08
24	A	1136	1129	51.10
25	A	1118	1111	0.10
26	A	1102	1095	20.10
27	A	967	961	59.33
28	A	946	940	2.21
29	A	904	898	0.70
30	A	843	837	6.20
31	A	724	719	5.44
32	A	525	522	2.40
33	A	375	372	9.76
34	A	356	354	1.43
35	A	284	282	0.85
36	A	231	230	1.56
37	A	229	227	0.04
38	A	184	183	1.70
39	A	78	77	3.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.753	-0.000	-0.433
H2	1.616	0.898	-1.065
H3	2.781	-0.001	-0.040
H4	1.615	-0.897	-1.067
O5	0.893	-0.001	0.766
C6	-1.030	1.287	-0.257
H7	-2.132	1.342	-0.263
H8	-0.632	2.173	0.262
H9	-0.682	1.301	-1.303
C10	-1.032	-1.287	-0.258
H11	-2.133	-1.338	-0.266
H12	-0.680	-1.301	-1.303
H13	-0.637	-2.173	0.263
C14	-0.568	0.000	0.475
H15	-0.998	0.000	1.491

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.1065	1.1004	1.1065	1.4754	3.0717	4.1135	3.3008	2.8941	3.0724	4.1135	2.8930	3.3041	2.4929	3.3573
H2	1.1065		1.7930	1.7951	2.1636	2.7941	3.8583	2.9053	2.3447	3.5262	4.4381	3.1885	4.0337	2.8196	3.7647
H3	1.1004	1.7930		1.7930	2.0525	4.0288	5.0976	4.0578	3.9086	4.0291	5.0977	3.9069	4.0606	3.3887	4.0773
H4	1.1065	1.7951	1.7930		2.1637	3.5250	4.4383	4.0302	3.1877	2.7950	3.8583	2.3428	2.9099	2.8196	3.7651
O5	1.4754	2.1636	2.0525	2.1637		2.5308	3.4655	2.7029	2.9074	2.5306	3.4657	2.9059	2.7039	1.4901	2.0255
C6	3.0717	2.7941	4.0288	3.5250	2.5308		1.1028	1.1015	1.1026	2.5740	2.8480	2.8136	3.5215	1.5514	2.1715
H7	4.1135	3.8583	5.0976	4.4383	3.4655	1.1028		1.7934	1.7853	2.8494	2.6803	3.1896	3.8558	2.1883	2.4824
H8	3.3008	2.9053	4.0578	4.0302	2.7029	1.1015	1.7934		1.7928	3.5214	3.8555	3.8109	4.3464	2.1845	2.5233
H9	2.8941	2.3447	3.9086	3.1877	2.9074	1.1026	1.7853	1.7928		2.8124	3.1856	2.6019	3.8109	2.2061	3.0985
C10	3.0724	3.5262	4.0291	2.7950	2.5306	2.5740	2.8494	3.5214	2.8124		1.1028	1.1026	1.1015	1.5514	2.1715
H11	4.1135	4.4381	5.0977	3.8583	3.4657	2.8480	2.6803	3.8555	3.1856	1.1028		1.7853	1.7934	2.1883	2.4835
H12	2.8930	3.1885	3.9069	2.3428	2.9059	2.8136	3.1896	3.8109	2.6019	1.1026	1.7853		1.7928	2.2060	3.0985
H13	3.3041	4.0337	4.0606	2.9099	2.7039	3.5215	3.8558	4.3464	3.8109	1.1015	1.7934	1.7928		2.1846	2.5223
C14	2.4929	2.8196	3.3887	2.8196	1.4901	1.5514	2.1883	2.1845	2.2061	1.5514	2.1883	2.2060	2.1846		1.1032
H15	3.3573	3.7647	4.0773	3.7651	2.0255	2.1715	2.4824	2.5233	3.0985	2.1715	2.4835	3.0985	2.5223	1.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	114.414	H2	C1	H3	108.668
H2	C1	H4	108.416	H2	C1	O5	113.081
H3	C1	H4	108.667	H3	C1	O5	104.722
H4	C1	O5	113.085	O5	C14	C6	112.610
O5	C14	C10	112.602	O5	C14	H15	101.673
C6	C14	C10	112.108	C6	C14	H15	108.597
H7	C6	H8	108.896	H7	C6	H9	108.092
H7	C6	C14	109.916	H8	C6	H9	108.859
H8	C6	C14	109.700	H9	C6	C14	111.326
C10	C14	H15	108.597	H11	C10	H12	108.091
H11	C10	H13	108.898	H11	C10	C14	109.918
H12	C10	H13	108.856	H12	C10	C14	111.320
H13	C10	C14	109.705

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

using model chemistry: BLYP/3-21G*

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	-0.316
2	H	0.164
3	H	0.192
4	H	0.164
5	O	-0.426
6	C	-0.532
7	H	0.175
8	H	0.189
9	H	0.175
10	C	-0.532
11	H	0.175
12	H	0.175
13	H	0.189
14	C	0.017
15	H	0.192

	x	y	z	Total
	-0.575	0.002	-1.268	1.392
CHELPG
AIM
ESP

<r²>	138.829
(<r²>)^1/2	11.783

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

using model chemistry: BLYP/3-21G*

States and conformations

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